2-(carbamoylmethoxy)-5-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 245193
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: S(=O)(=O)(c1cc(ccc1OCC(=O)N)Cl)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO4S/c9-5-1-2-6(15-4-8(11)12)7(3-5)16(10,13)14/h1-3H,4H2,(H2,11,12)
• InChIKey: BHXKVAMXMYVZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylmethoxy)-5-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(carbamoylmethoxy)-5-chlorobenzenesulfonyl chloride
• Synonyms: 2-(carbamoylmethoxy)-5-chlorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144027
• PubChem SID: 164301103
• PubChem CID: 71757664

CALCULATED PROPERTIES

• Acid pKa: 12.939972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.036963
• LogD (pH = 7.4): 1.036964
• Log P: 1.036963
• Molar Refractivity: 59.427 cm^3
• Polarizability: 24.069359 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%