methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

• ChemBase ID: 254564
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)Cl)N(C)C
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H12ClNO4S/c1-12(2)17(14,15)7-4-5-9(11)8(6-7)10(13)16-3/h4-6H,1-3H3
• InChIKey: OTRHSDALQYFFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
• Synonyms: methyl 2-chloro-5-[(dimethylamino)sulfonyl]benzoate

Database IDs

• MDL Number: MFCD09971348
• PubChem SID: 164310474
• PubChem CID: 7878754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6341504
• LogD (pH = 7.4): 1.6341504
• Log P: 1.6341504
• Molar Refractivity: 64.8394 cm^3
• Polarizability: 25.735052 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%