3,5-bis(3-(2,4-di-tert-pentylphenoxy)propylcarbamoyl)benzenesulfinic acid (CHEM044805)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:17 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044805
Identification
Common Name3,5-bis(3-(2,4-di-tert-pentylphenoxy)propylcarbamoyl)benzenesulfinic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N1,N3-Bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulfinobenzene-1,3-dicarboximidateGenerator
N1,N3-Bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulphinobenzene-1,3-dicarboximidateGenerator
N1,N3-Bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulphinobenzene-1,3-dicarboximidic acidGenerator
Chemical FormulaC46H68N2O6S
Average Molecular Mass777.120 g/mol
Monoisotopic Mass776.480 g/mol
CAS Registry NumberNot Available
IUPAC NameN1,N3-bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulfinobenzene-1,3-dicarboximidic acid
Traditional NameN1,N3-bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulfinobenzene-1,3-dicarboximidic acid
SMILESCCC(C)(C)C1=CC(=C(OCCCN=C(O)C2=CC(=CC(=C2)C(O)=NCCCOC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC)S(O)=O)C=C1)C(C)(C)CC
InChI IdentifierInChI=1S/C46H68N2O6S/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)53-25-17-23-47-41(49)32-27-33(29-36(28-32)55(51)52)42(50)48-24-18-26-54-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52)
InChI KeyUPETWPXBOBKJEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentM-sulfanylbenzoic acids and derivatives
Alternative Parents
Substituents
  • M-sulfanylbenzoic acid or derivatives
  • Benzamide
  • Phenylpropane
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Sulfinic acid
  • Carboxamide group
  • Sulfinic acid derivative
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • 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 Solubility0.00079 g/LALOGPS
logP7.86ALOGPS
logP10.38ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)0.58ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area120.94 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity230.1 m³·mol⁻¹ChemAxon
Polarizability93.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0050110900-fd6a6d666f6238fdcca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-1090210300-f05d9e8ded54a19cdfecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-2191001000-b3f86a05dae73e388d7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0040000900-8047eaa1e8b44ab9da38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1090110300-f4a25e54e79c1a91c045Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-1190000000-529755d13de2c73a9b90Spectrum
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 ID14273377
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available