2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}aniline

• ChemBase ID: 82457
• Molecular Formular: C14H14ClNO2S2
• Molecular Mass: 327.84946
• Monoisotopic Mass: 327.01544837
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSc1ccccc1N
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1ccccc1N
• InChI: InChI=1S/C14H14ClNO2S2/c15-11-5-7-12(8-6-11)20(17,18)10-9-19-14-4-2-1-3-13(14)16/h1-8H,9-10,16H2
• InChIKey: FKEVWTIKQCYNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}aniline
• Synonyms: 2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)aniline

Database IDs

• CAS Number: 175201-83-9
• MDL Number: MFCD00067943
• PubChem SID: 162069576
• PubChem CID: 2778591

CALCULATED PROPERTIES

• Acid pKa: 19.252583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.908736
• LogD (pH = 7.4): 2.911085
• Log P: 2.911115
• Molar Refractivity: 86.1213 cm^3
• Polarizability: 33.8074 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true