3-[(4-methoxyphenyl)sulfamoyl]benzene-1-sulfonyl chloride

• ChemBase ID: 279843
• Molecular Formular: C13H12ClNO5S2
• Molecular Mass: 361.82108
• Monoisotopic Mass: 360.98454217
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H12ClNO5S2/c1-20-11-7-5-10(6-8-11)15-22(18,19)13-4-2-3-12(9-13)21(14,16)17/h2-9,15H,1H3
• InChIKey: VGBGEENQEMFDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)sulfamoyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-[(4-methoxyphenyl)sulfamoyl]benzenesulfonyl chloride
• Synonyms: 3-{[(4-methoxyphenyl)amino]sulfonyl}benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444967
• PubChem SID: 164335753
• PubChem CID: 16228397

CALCULATED PROPERTIES

• Acid pKa: 7.798677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.247614
• LogD (pH = 7.4): 2.1229653
• Log P: 2.249543
• Molar Refractivity: 83.5476 cm^3
• Polarizability: 33.856293 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%