3-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 233964
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: S(=O)(=O)(NC1c2c(CCC1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C17H17NO4S/c19-17(20)13-7-3-8-14(11-13)23(21,22)18-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11,16,18H,4,6,10H2,(H,19,20)
• InChIKey: YNMDTZTUYCWFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD04631935
• PubChem SID: 164289874
• PubChem CID: 3872315

CALCULATED PROPERTIES

• Acid pKa: 3.7451677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4186279
• LogD (pH = 7.4): -0.1135196
• Log P: 3.1738017
• Molar Refractivity: 87.1632 cm^3
• Polarizability: 34.09477 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.873

Product Information

• Purity: 95%