methyl (3R,5S,7s)-adamantane-1-sulfonate

• ChemBase ID: 146279
• Molecular Formular: C11H18O3S
• Molecular Mass: 230.32382
• Monoisotopic Mass: 230.09766544
• SMILES: COS(=O)(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COS(=O)(=O)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H18O3S/c1-14-15(12,13)11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3/t8-,9+,10-,11-
• InChIKey: DDWYYQDVBUEDSI-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,5S,7s)-adamantane-1-sulfonate
• IUPAC Traditional name: methyl (3R,5S,7s)-adamantane-1-sulfonate
• Synonyms: Methyl 1-adamantanesulfonate; 1-金刚烷磺酸甲酯

Database IDs

• CAS Number: 21280-40-0
• MDL Number: MFCD00192273
• PubChem SID: 24865658; 162240478
• PubChem CID: 4115655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9655613
• LogD (pH = 7.4): 1.9655613
• Log P: 1.9655613
• Molar Refractivity: 57.002 cm^3
• Polarizability: 23.704634 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18O3S

DETAILS

Sigma Aldrich - 409561

Packaging
1 g in glass bottle