tert-butyl N-[3-(chlorosulfonyl)phenyl]carbamate

• ChemBase ID: 802258
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ccc1)S(=O)(=O)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(14)13-8-5-4-6-9(7-8)18(12,15)16/h4-7H,1-3H3,(H,13,14)
• InChIKey: GLRCOVCCHBYKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(chlorosulfonyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(chlorosulfonyl)phenyl]carbamate
• Synonyms: TERT-BUTYL [3-(CHLOROSULFONYL)PHENYL]CARBAMATE

Database IDs

• CAS Number: 269747-26-4

CALCULATED PROPERTIES

• Acid pKa: 12.755946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.83051
• LogD (pH = 7.4): 2.8305082
• Log P: 2.83051
• Molar Refractivity: 70.5444 cm^3
• Polarizability: 27.556326 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%