ContaminantDB: 4-Aminobenzenesulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:05 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009616

Identification

Common Name

4-Aminobenzenesulfonic acid

Class

Small Molecule

Description

An aminobenzenesulfonic acid that is aniline sulfonated at the para-position.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aniline-p-sulfonic acid	ChEBI
Aniline-p-sulphonic acid	ChEBI
p-Aminobenzenesulfonic acid	ChEBI
p-Aminophenylsulfonic acid	ChEBI
Sulfanilic acid	ChEBI
Sulfanilsaeure	ChEBI
Sulphanilic acid	ChEBI
Aniline-p-sulfonate	Generator
Aniline-p-sulphonate	Generator
p-Aminobenzenesulfonate	Generator
p-Aminobenzenesulphonate	Generator
p-Aminobenzenesulphonic acid	Generator
p-Aminophenylsulfonate	Generator
p-Aminophenylsulphonate	Generator
p-Aminophenylsulphonic acid	Generator
Sulfanilate	Generator
Sulphanilate	Generator
Sulphanilsaeure	Generator
4-Aminobenzenesulfonate	Generator
4-Aminobenzenesulphonate	Generator
4-Aminobenzenesulphonic acid	Generator
4-Aminobenzenesulfonic acid	KEGG
4-Aminobenzenethiol	MeSH
4-Sulfanilic acid	MeSH
4-Sulfanilic acid, sodium salt	MeSH
4-Sulfanilic acid, zinc (2:1) salt	MeSH
Para-aminobenzenesulfonic acid	MeSH

Chemical Formula

C₆H₇NO₃S

Average Molecular Mass

173.190 g/mol

Monoisotopic Mass

173.015 g/mol

CAS Registry Number

121-57-3

IUPAC Name

4-aminobenzene-1-sulfonic acid

Traditional Name

sulfanilic acid

SMILES

NC1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

InChI Key

HVBSAKJJOYLTQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminobenzenesulfonic acid (CHEBI:27500 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	13.1 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	0.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.38 m³·mol⁻¹	ChemAxon
Polarizability	15.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gl-9600000000-542019d7794c015bc88e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006x-7900000000-b88b0929bad5f4936b59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9500000000-816a489b675f98ca6258	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-1900000000-2e8a9bffbf109a45241f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-1900000000-07e594bb215541f9cec4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00fr-6900000000-90858cd639491a631df0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00fr-5900000000-93b433f6a13b9bc2ef3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9300000000-3cfc8ddc908e0dec0d12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-4b3a29a15cede8f00b59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0900000000-e71c00abb924d511bd1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9300000000-92f3cd768eead40e569d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9100000000-f53dfbdc36ebb8bd0b44	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9200000000-a1f460de8a2b4d5dfb16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-d6718e9804a2444a4f46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-052f-8900000000-20bf9cca5fa7d64131ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-1088bf43bf0003cef45c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-3472755339ae68c1844f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-05fr-1900000000-3340adb98006e4b459e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0900000000-1f55465dccb6d4ccd079	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9200000000-ec081a010dfc60ff5079	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b1948220c4728f57a30b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-0453f2539f9bed0d84e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9200000000-463bb1eeafb66ffcf671	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ea98ff435e311a609ea4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-1c0e4be587b58c9a2ab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-d2fa32ef6f361b3b025d	Spectrum