4-(4-chlorobenzenesulfonyl)thiophen-3-amine

• ChemBase ID: 74719
• Molecular Formular: C10H8ClNO2S2
• Molecular Mass: 273.75902
• Monoisotopic Mass: 272.96849818
• SMILES: s1cc(c(c1)S(=O)(=O)c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1cscc1N
• InChI: InChI=1S/C10H8ClNO2S2/c11-7-1-3-8(4-2-7)16(13,14)10-6-15-5-9(10)12/h1-6H,12H2
• InChIKey: BNXALWKJNREZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonyl)thiophen-3-amine
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonyl)thiophen-3-amine
• Synonyms: 4-[(4-Chlorophenyl)sulphonyl]thiophen-3-amine; 3-Amino-4-[(4-chlorophenyl)sulphonyl]thiophene

Database IDs

• MDL Number: MFCD00067899
• PubChem SID: 162039637
• PubChem CID: 5216399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4836411
• LogD (pH = 7.4): 2.4836411
• Log P: 2.4836411
• Molar Refractivity: 66.2012 cm^3
• Polarizability: 26.113739 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold