2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

• ChemBase ID: 4518
• Molecular Formular: C9H11NO5S2
• Molecular Mass: 277.31734
• Monoisotopic Mass: 277.00786446
• SMILES: OC(=O)c1c(ccc(c1)S(=O)(=O)NCCS)O
• Canonical SMILES: SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
• InChIKey: UCQUNSCHVXCSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
• Synonyms: 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

Database IDs

• PubChem SID: 160967950; 99443333
• PubChem CID: 447400

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4363859
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7238891
• LogD (pH = 7.4): -2.302729
• Log P: 1.2123301
• Molar Refractivity: 64.8246 cm^3
• Polarizability: 25.434084 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.16
• LOG S: -2.62
• Solubility (Water): 6.59e-01 g/l

DETAILS

DrugBank - DB06862

Drug information: experimental