3-(dipropylsulfamoyl)benzoic acid

• ChemBase ID: 234405
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1cccc(c1)C(=O)O)CCC
• InChI: InChI=1S/C13H19NO4S/c1-3-8-14(9-4-2)19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,16)
• InChIKey: SGTNTKLYLWGFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dipropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(dipropylsulfamoyl)benzoic acid
• Synonyms: 3-[(dipropylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD05263650
• PubChem SID: 164290315
• PubChem CID: 2119356

CALCULATED PROPERTIES

• Acid pKa: 3.744448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6870098
• LogD (pH = 7.4): -0.8441439
• Log P: 2.4428723
• Molar Refractivity: 73.8107 cm^3
• Polarizability: 29.015583 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%