4-[bis(2-chloroethyl)sulfamoyl]benzoic acid

• ChemBase ID: 228495
• Molecular Formular: C11H13Cl2NO4S
• Molecular Mass: 326.19622
• Monoisotopic Mass: 324.99423426
• SMILES: S(=O)(=O)(N(CCCl)CCCl)c1ccc(C(=O)O)cc1
• Canonical SMILES: ClCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCCl
• InChI: InChI=1S/C11H13Cl2NO4S/c12-5-7-14(8-6-13)19(17,18)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)
• InChIKey: SZMLIHJSNXUOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-chloroethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[bis(2-chloroethyl)sulfamoyl]benzoic acid
• Synonyms: 4-[Bis-(2-chloro-ethyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03030135
• PubChem SID: 164284405
• PubChem CID: 3865135

CALCULATED PROPERTIES

• Acid pKa: 3.5339842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05421185
• LogD (pH = 7.4): -1.3517637
• Log P: 2.0131912
• Molar Refractivity: 73.9521 cm^3
• Polarizability: 29.158766 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%