2-methyl-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 271218
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C13H17NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
• InChIKey: PLHFMNKPQILWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-methyl-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 2-methyl-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD13356018
• PubChem SID: 164327128
• PubChem CID: 43081600

CALCULATED PROPERTIES

• Acid pKa: 3.6264129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47732937
• LogD (pH = 7.4): -1.941455
• Log P: 1.3925459
• Molar Refractivity: 73.6647 cm^3
• Polarizability: 28.966534 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%