tert-butyl 2-(4-chlorobenzenesulfonyl)-2-methylpropanoate

• ChemBase ID: 79283
• Molecular Formular: C14H19ClO4S
• Molecular Mass: 318.81626
• Monoisotopic Mass: 318.06925777
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)C(C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(C(S(=O)(=O)c1ccc(cc1)Cl)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H19ClO4S/c1-13(2,3)19-12(16)14(4,5)20(17,18)11-8-6-10(15)7-9-11/h6-9H,1-5H3
• InChIKey: NEOOYEMYEVIWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-chlorobenzenesulfonyl)-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 2-(4-chlorobenzenesulfonyl)-2-methylpropanoate
• Synonyms: tert-butyl 2-[(4-chlorophenyl)sulphonyl]-2-methylpropanoate

Database IDs

• CAS Number: 175135-88-3
• MDL Number: MFCD00084912
• PubChem SID: 162044046
• PubChem CID: 2774931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5535338
• LogD (pH = 7.4): 3.5535338
• Log P: 3.5535338
• Molar Refractivity: 78.4839 cm^3
• Polarizability: 31.8881 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true