N-[(3-methoxyphenyl)methyl]-N-methylsulfamoyl chloride

• ChemBase ID: 255304
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: S(=O)(=O)(N(Cc1cc(OC)ccc1)C)Cl
• Canonical SMILES: COc1cccc(c1)CN(S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H12ClNO3S/c1-11(15(10,12)13)7-8-4-3-5-9(6-8)14-2/h3-6H,7H2,1-2H3
• InChIKey: MZVWZBHOBQDGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-N-methylsulfamoyl chloride
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-N-methylsulfamoyl chloride
• Synonyms: 3-methoxybenzyl(methyl)sulfamoyl chloride

Database IDs

• MDL Number: MFCD08442694
• PubChem SID: 164311214
• PubChem CID: 16769499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3631223
• LogD (pH = 7.4): 1.3631223
• Log P: 1.3631223
• Molar Refractivity: 59.7471 cm^3
• Polarizability: 23.805126 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%