3-(dimethylcarbamoyl)-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 274897
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H12ClNO4S/c1-12(2)10(13)8-6-7(17(11,14)15)4-5-9(8)16-3/h4-6H,1-3H3
• InChIKey: BOHPKYZEFYAUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylcarbamoyl)-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(dimethylcarbamoyl)-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-(dimethylcarbamoyl)-4-methoxybenzene-1-sulfonyl chloride; 3-[(dimethylamino)carbonyl]-4-methoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 1114594-34-1
• MDL Number: MFCD12827497
• PubChem SID: 164330807
• PubChem CID: 45791229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.05987
• LogD (pH = 7.4): 1.05987
• Log P: 1.05987
• Molar Refractivity: 65.5872 cm^3
• Polarizability: 25.531088 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.145

Product Information

• Purity: 95%