methyl N-[4-(chlorosulfonyl)phenyl]carbamate

• ChemBase ID: 53521
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-14-8(11)10-6-2-4-7(5-3-6)15(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: PXQWDWGLZDPBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[4-(chlorosulfonyl)phenyl]carbamate
• IUPAC Traditional name: methyl N-[4-(chlorosulfonyl)phenyl]carbamate
• Synonyms: Methyl [4-(chlorosulfonyl)phenyl]carbamate

Database IDs

• CAS Number: 21926-53-4
• MDL Number: MFCD00486540
• PubChem SID: 162058284
• PubChem CID: 611894

CALCULATED PROPERTIES

• Acid pKa: 12.545719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7765503
• LogD (pH = 7.4): 1.7765474
• Log P: 1.7765503
• Molar Refractivity: 56.7388 cm^3
• Polarizability: 22.1006 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false