4-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-3-nitrobenzoic acid

• ChemBase ID: 101018
• Molecular Formular: C15H12ClNO4S
• Molecular Mass: 337.77808
• Monoisotopic Mass: 337.01755655
• SMILES: c1([N+](=O)[O-])c(Sc2cc(c(cc2C)Cl)C)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)[N+](=O)[O-])Sc1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C15H12ClNO4S/c1-8-6-14(9(2)5-11(8)16)22-13-4-3-10(15(18)19)7-12(13)17(20)21/h3-7H,1-2H3,(H,18,19)
• InChIKey: WLICBCVQCHRAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-[(4-chloro-2,5-dimethylphenyl)thio]-3-nitrobenzoic acid

Database IDs

• CAS Number: 652967-64-1
• MDL Number: MFCD01312110
• PubChem SID: 162086706
• PubChem CID: 2799835

CALCULATED PROPERTIES

• Acid pKa: 3.7311127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.621703
• LogD (pH = 7.4): 2.09778
• Log P: 5.39045
• Molar Refractivity: 88.2102 cm^3
• Polarizability: 32.614437 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%