4-(carbamoylmethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 31786
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1ccc(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: SQBPPZBVDLIFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(carbamoylmethoxy)benzenesulfonyl chloride
• Synonyms: 4-Carbamoylmethoxy-benzenesulfonyl chloride; 4-(2-amino-2-oxoethoxy)benzenesulfonyl chloride

Database IDs

• CAS Number: 69986-21-6
• MDL Number: MFCD08457512
• PubChem SID: 160995093
• PubChem CID: 11644496

CALCULATED PROPERTIES

• Acid pKa: 13.54247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43291828
• LogD (pH = 7.4): 0.43291855
• Log P: 0.43291828
• Molar Refractivity: 54.6222 cm^3
• Polarizability: 22.098219 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false