2-bromophenyl N-(chlorosulfonyl)carbamate

• ChemBase ID: 276025
• Molecular Formular: C7H5BrClNO4S
• Molecular Mass: 314.5409
• Monoisotopic Mass: 312.88111833
• SMILES: S(=O)(=O)(NC(=O)Oc1c(Br)cccc1)Cl
• Canonical SMILES: O=C(NS(=O)(=O)Cl)Oc1ccccc1Br
• InChI: InChI=1S/C7H5BrClNO4S/c8-5-3-1-2-4-6(5)14-7(11)10-15(9,12)13/h1-4H,(H,10,11)
• InChIKey: JLDKNXNWYSNTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromophenyl N-(chlorosulfonyl)carbamate
• IUPAC Traditional name: 2-bromophenyl N-(chlorosulfonyl)carbamate
• Synonyms: 2-bromophenyl N-(chlorosulfonyl)carbamate

Database IDs

• MDL Number: MFCD19382011
• PubChem SID: 164331935
• PubChem CID: 54593972

CALCULATED PROPERTIES

• Acid pKa: 1.9562578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4415978
• LogD (pH = 7.4): 1.4406465
• Log P: 2.3835788
• Molar Refractivity: 57.4678 cm^3
• Polarizability: 23.401346 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%