4-sulfamoyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 260261
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)O)CCCC2)N
• Canonical SMILES: OC(=O)c1cc2CCCCc2c(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H13NO4S/c12-17(15,16)10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h5-6H,1-4H2,(H,13,14)(H2,12,15,16)
• InChIKey: GFMSETFIZOSQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 4-sulfamoyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 4-sulfamoyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09047325
• PubChem SID: 164316171
• PubChem CID: 16774913

CALCULATED PROPERTIES

• Molar Refractivity: 62.9543 cm^3
• Polarizability: 24.499884 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.953907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13532767
• LogD (pH = 7.4): -1.4961326
• Log P: 1.6891137

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%