2-(phenylamino)ethane-1-sulfonic acid

• ChemBase ID: 2031
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1cc(ccc1)NCCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCNc1ccccc1
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
• InChIKey: IAVHKMVGTPXJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)ethane-1-sulfonic acid
• IUPAC Traditional name: C8H11NO3S
• Synonyms: 2-Phenylamino-Ethanesulfonic Acid

Database IDs

• PubChem SID: 160965486; 46508899
• PubChem CID: 446854

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.0952905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9259087
• LogD (pH = 7.4): -1.8592367
• Log P: -0.06766375
• Molar Refractivity: 50.9381 cm^3
• Polarizability: 19.813076 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.19
• LOG S: -1.66
• Solubility (Water): 4.39e+00 g/l

DETAILS

DrugBank - DB02283

Drug information: experimental