adamantane-1-sulfonyl chloride

• ChemBase ID: 261507
• Molecular Formular: C10H15ClO2S
• Molecular Mass: 234.7429
• Monoisotopic Mass: 234.0481284
• SMILES: S(=O)(=O)(C12CC3CC(C2)CC(C1)C3)Cl
• Canonical SMILES: ClS(=O)(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C10H15ClO2S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
• InChIKey: LLZYXOXYBQDLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-sulfonyl chloride
• IUPAC Traditional name: adamantane-1-sulfonyl chloride
• Synonyms: adamantane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11099937
• PubChem SID: 164317417
• PubChem CID: 12794401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3529968
• LogD (pH = 7.4): 2.3529968
• Log P: 2.3529968
• Molar Refractivity: 56.0914 cm^3
• Polarizability: 23.080849 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%