7-(chlorosulfonyl)-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 261382
• Molecular Formular: C10H9ClO4S
• Molecular Mass: 260.69406
• Monoisotopic Mass: 259.99100745
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)O)CCC2)Cl
• Canonical SMILES: OC(=O)c1cc2CCCc2c(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO4S/c11-16(14,15)9-5-7(10(12)13)4-6-2-1-3-8(6)9/h4-5H,1-3H2,(H,12,13)
• InChIKey: WUAURUXLBQZWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chlorosulfonyl)-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: 7-(chlorosulfonyl)-2,3-dihydro-1H-indene-5-carboxylic acid
• Synonyms: 7-(chlorosulfonyl)-2,3-dihydro-1H-indene-5-carboxylic acid

Database IDs

• MDL Number: MFCD12912871
• PubChem SID: 164317292
• PubChem CID: 45791784

CALCULATED PROPERTIES

• Acid pKa: 3.9439323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0214369
• LogD (pH = 7.4): -0.60552347
• Log P: 2.5848174
• Molar Refractivity: 60.3896 cm^3
• Polarizability: 23.474522 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%