4-(chlorosulfonyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 259923
• Molecular Formular: C11H11ClO4S
• Molecular Mass: 274.72064
• Monoisotopic Mass: 274.00665751
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)O)CCCC2)Cl
• Canonical SMILES: OC(=O)c1cc2CCCCc2c(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClO4S/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)
• InChIKey: FZPRSOYKFSNRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043429
• PubChem SID: 164315833
• PubChem CID: 16771128

CALCULATED PROPERTIES

• Acid pKa: 3.9445758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4666249
• LogD (pH = 7.4): -0.1606061
• Log P: 3.029386
• Molar Refractivity: 64.9906 cm^3
• Polarizability: 25.29262 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%