2-(cyclopentylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 244916
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: c1(c(SC2CCCC2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1SC1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13NO4S/c14-12(15)10-7-8(13(16)17)5-6-11(10)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
• InChIKey: IROZTJFPECGGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19444127
• PubChem SID: 164300826
• PubChem CID: 60662356

CALCULATED PROPERTIES

• Acid pKa: 3.0245688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9060429
• LogD (pH = 7.4): -0.12542605
• Log P: 3.346176
• Molar Refractivity: 69.9094 cm^3
• Polarizability: 26.107292 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%