4-[(E)-2-[(2-hydroxyethyl)sulfanyl]diazen-1-yl]benzoic acid

• ChemBase ID: 30038
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: N(=N\c1ccc(C(=O)O)cc1)/SCCO
• Canonical SMILES: OCCS/N=N/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10N2O3S/c12-5-6-15-11-10-8-3-1-7(2-4-8)9(13)14/h1-4,12H,5-6H2,(H,13,14)/b11-10+
• InChIKey: XQYXSDKECFGYPC-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[(2-hydroxyethyl)sulfanyl]diazen-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(E)-2-[(2-hydroxyethyl)sulfanyl]diazen-1-yl]benzoic acid
• Synonyms: (E)-4-((2-Hydroxyethylthio)diazenyl)benzoic acid

Database IDs

• CAS Number: 331837-01-5
• MDL Number: MFCD01048820
• PubChem SID: 160993345
• PubChem CID: 1959658

CALCULATED PROPERTIES

• Acid pKa: 3.9540598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53717035
• LogD (pH = 7.4): -1.0871615
• Log P: 1.9479771
• Molar Refractivity: 62.1074 cm^3
• Polarizability: 21.805376 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false