3-methyl-1H-indene-2-sulfonyl chloride

• ChemBase ID: 236886
• Molecular Formular: C10H9ClO2S
• Molecular Mass: 228.69526
• Monoisotopic Mass: 228.00117821
• SMILES: S(=O)(=O)(C1=C(c2c(C1)cccc2)C)Cl
• Canonical SMILES: CC1=C(Cc2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO2S/c1-7-9-5-3-2-4-8(9)6-10(7)14(11,12)13/h2-5H,6H2,1H3
• InChIKey: XIILEGFWLNUGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indene-2-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-3H-indene-2-sulfonyl chloride
• Synonyms: 3-methyl-1H-indene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196619
• PubChem SID: 164292796
• PubChem CID: 71755799

CALCULATED PROPERTIES

• Acid pKa: 14.605111
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4242182
• LogD (pH = 7.4): 2.4242182
• Log P: 2.4242182
• Molar Refractivity: 58.5974 cm^3
• Polarizability: 22.864761 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%