4-(adamantan-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 34788
• Molecular Formular: C16H19ClO2S
• Molecular Mass: 310.83886
• Monoisotopic Mass: 310.07942853
• SMILES: S(=O)(=O)(c1ccc(C23CC4CC(C2)CC(C3)C4)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H19ClO2S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
• InChIKey: DHKZBSLGLBVFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(adamantan-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(1-Adamantyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 144174-50-5
• MDL Number: MFCD01930219
• PubChem SID: 160998095
• PubChem CID: 2771136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.268191
• LogD (pH = 7.4): 4.268191
• Log P: 4.268191
• Molar Refractivity: 80.9603 cm^3
• Polarizability: 32.500694 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Partition Coefficient: 4.473
• Hydrophobicity(logP): 3.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%