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

• ChemBase ID: 234699
• Molecular Formular: C17H16ClNO4S
• Molecular Mass: 365.83124
• Monoisotopic Mass: 365.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC1CCCc2c1cccc2)Cl
• InChI: InChI=1S/C17H16ClNO4S/c18-14-9-8-12(17(20)21)10-16(14)24(22,23)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,19H,3,5,7H2,(H,20,21)
• InChIKey: QCUNQWSOLRTNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04631438
• PubChem SID: 164290609
• PubChem CID: 4464630

CALCULATED PROPERTIES

• Acid pKa: 3.7939444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.069712
• LogD (pH = 7.4): 0.5048349
• Log P: 3.7778463
• Molar Refractivity: 91.968 cm^3
• Polarizability: 36.03835 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.402

Product Information

• Purity: 95%