Ethanesulfonic acid, 2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]-, sodium salt (CHEM011585)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:41:24 UTC
Update Date2016-11-09 01:14:25 UTC
Accession NumberCHEM011585
Identification
Common NameEthanesulfonic acid, 2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]-, sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethane-1-sulfonic acidGenerator
Sodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethane-1-sulphonateGenerator
Sodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethane-1-sulphonic acidGenerator
Chemical FormulaC20H33NaO6S
Average Molecular Mass424.530 g/mol
Monoisotopic Mass424.190 g/mol
CAS Registry Number2917-94-4
IUPAC Namesodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethane-1-sulfonate
Traditional Namesodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethanesulfonate
SMILES[Na+].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCS([O-])(=O)=O)C=C1
InChI IdentifierInChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1
InChI KeyFCZYGJBVLGLYQU-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Alkanesulfonic acid
  • Sulfonyl
  • Dialkyl ether
  • Ether
  • Organic alkali metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic sodium salt
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP4.38ALOGPS
logP3.76ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area84.89 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity105.06 m³·mol⁻¹ChemAxon
Polarizability45.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-3977600000-2a742678736e5d37a781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-2962000000-e8168ce146e27ce20041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-3960000000-e81cc9068e20d1f7720fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-9360600000-6bad26f636da55e6b61aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6490100000-faa53499cd2e48a375b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2960000000-8448e2659c80ecb7738bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID18017
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available