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

• ChemBase ID: 234338
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1SCCC(C)C)[O-]
• Canonical SMILES: CC(CCSc1ccc(cc1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: LLEZGWLHZIUHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270836
• PubChem SID: 164290248
• PubChem CID: 2103934

CALCULATED PROPERTIES

• Acid pKa: 3.787974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9923586
• LogD (pH = 7.4): 0.43830612
• Log P: 3.70617
• Molar Refractivity: 71.8692 cm^3
• Polarizability: 26.823505 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.441

Product Information

• Purity: 95%