2-(cyclohexylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 247654
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: c1(c(SC2CCCCC2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1SC1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H15NO4S/c15-13(16)11-8-9(14(17)18)6-7-12(11)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
• InChIKey: OXGCZWKCEIMROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylsulfanyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(cyclohexylsulfanyl)-5-nitrobenzoic acid
• Synonyms: 2-(cyclohexylsulfanyl)-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD06203361
• PubChem SID: 164303564
• PubChem CID: 60649596

CALCULATED PROPERTIES

• Acid pKa: 3.0245688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3506116
• LogD (pH = 7.4): 0.3191426
• Log P: 3.7907445
• Molar Refractivity: 74.5104 cm^3
• Polarizability: 27.936413 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.786

Product Information

• Purity: 95%