2-{[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]sulfanyl}benzoic acid

• ChemBase ID: 234110
• Molecular Formular: C17H16N2O6S2
• Molecular Mass: 408.44874
• Monoisotopic Mass: 408.04497824
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(Sc2c(C(=O)O)cccc2)cc1)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1C(=O)O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H16N2O6S2/c20-17(21)13-5-1-2-6-15(13)26-16-8-7-12(11-14(16)19(22)23)27(24,25)18-9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21)
• InChIKey: KBYAVTWMQOVXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-nitro-4-(pyrrolidin-1-ylsulfonyl)phenyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD05262602
• PubChem SID: 164290020
• PubChem CID: 3299303

CALCULATED PROPERTIES

• Acid pKa: 3.3057628
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0413579
• LogD (pH = 7.4): -0.20613119
• Log P: 3.2187428
• Molar Refractivity: 102.8153 cm^3
• Polarizability: 39.186394 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.258

Product Information

• Purity: 95%