2-{4-[(2-methylpropyl)sulfanyl]-3-nitrobenzenesulfonamido}acetic acid

• ChemBase ID: 234337
• Molecular Formular: C12H16N2O6S2
• Molecular Mass: 348.39524
• Monoisotopic Mass: 348.04497824
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(SCC(C)C)cc1)NCC(=O)O
• Canonical SMILES: CC(CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCC(=O)O)C
• InChI: InChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
• InChIKey: ZYSINNBAHKQHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methylpropyl)sulfanyl]-3-nitrobenzenesulfonamido}acetic acid
• IUPAC Traditional name: 4-[(2-methylpropyl)sulfanyl]-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: ({[4-(isobutylthio)-3-nitrophenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD05270833
• PubChem SID: 164290247
• PubChem CID: 4992784

CALCULATED PROPERTIES

• Acid pKa: 2.1364946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1481236
• LogD (pH = 7.4): -1.5335788
• Log P: 1.9896625
• Molar Refractivity: 83.0742 cm^3
• Polarizability: 32.27142 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%