4-[(carboxymethyl)sulfanyl]-3-nitrobenzoic acid

• ChemBase ID: 243529
• Molecular Formular: C9H7NO6S
• Molecular Mass: 257.21998
• Monoisotopic Mass: 256.99940795
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1SCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: JTCYKOZBAMATGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carboxymethyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(carboxymethyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-[(carboxymethyl)thio]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD00183080
• PubChem SID: 164299439
• PubChem CID: 689076

CALCULATED PROPERTIES

• Acid pKa: 2.5788221
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1492786
• LogD (pH = 7.4): -5.407374
• Log P: 1.3656795
• Molar Refractivity: 59.63 cm^3
• Polarizability: 22.03392 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%