(1S,6S,8R)-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

• ChemBase ID: 147095
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: CC1([C@@H]2CC[C@@]31CS(=O)(=O)N1[C@@]3(C2)O1)C
• Canonical SMILES: O=S1(=O)C[C@@]23[C@]4(N1O4)C[C@H](C3(C)C)CC2
• InChI: InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10+,11?/m1/s1
• InChIKey: GBBJBUGPGFNISJ-YDQXZVTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• IUPAC Traditional name: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• Synonyms: (1S)-(+)-(Camphorylsulfonyl)oxaziridine; (1S)-(+)-2,N-Epoxy-exo-10,2-bornanesultam; (1S)-(+)-(10-Camphorsulfonyl)oxaziridine; (1S)-(+)-(10-Camphorsulfonyl)oxaziridine; (1S)-(+)-(Camphorylsulfonyl)oxaziridine; (1S)-(+)-(樟脑磺)哑嗪; (1S)-(+)-2,N-环氧基-exo-10,2-莰烷磺内酰胺; (1S)-(+)-(10-樟脑磺)哑嗪

Database IDs

• CAS Number: 104322-63-6
• MDL Number: MFCD21332910
• Beilstein Number: 6274370
• PubChem SID: 24861312; 162241286
• PubChem CID: 7128360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0614272
• LogD (pH = 7.4): 1.0614272
• Log P: 1.0614272
• Molar Refractivity: 53.2171 cm^3
• Polarizability: 22.321064 Å^3
• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C(lit.)
• Optical Rotation: [α]20/D +45±3°, c = 2.2% in chloroform; [α]28/D +45°, c = 2 in chloroform

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (CHN)
• Grade: puriss.
• Impurities: <1% toluene
• Empirical Formula (Hill Notation): C10H15NO3S

DETAILS

Sigma Aldrich - 345350

Packaging
1 g in glass bottle