(1R,6S,8R)-7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

• ChemBase ID: 151660
• Molecular Formular: C10H13Cl2NO3S
• Molecular Mass: 298.18612
• Monoisotopic Mass: 296.99931964
• SMILES: CC1([C@H]2CC[C@]31CS(=O)(=O)N1[C@]3(C2(Cl)Cl)O1)C
• Canonical SMILES: O=S1(=O)C[C@]23[C@@]4(N1O4)C([C@@H](C3(C)C)CC2)(Cl)Cl
• InChI: InChI=1S/C10H13Cl2NO3S/c1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12/h6H,3-5H2,1-2H3/t6-,8-,10+,13?/m1/s1
• InChIKey: HAMBQYFZDBYWHU-VYBWYVTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S,8R)-7,7-dichloro-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: (1R,6S,8R)-7,7-dichloro-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• Synonyms: (-)-3,3-Dichloro-2,N-epoxy-exo-10,2-bornanesultam; (-)-(8,8-Dichlorocamphorylsulfonyl)oxaziridine; (-)-3,3-二氯-2,N-环氧-外型-10,2-莰烷磺内酰胺; (-)-8,8-二氯樟脑磺哑嗪

Database IDs

• CAS Number: 139628-16-3
• Beilstein Number: 3653351
• PubChem SID: 24861859; 162245810
• PubChem CID: 11033835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.37666
• LogD (pH = 7.4): 2.37666
• Log P: 2.37666
• Molar Refractivity: 62.9889 cm^3
• Polarizability: 26.158161 Å^3
• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -91±3°, c = 0.5% in chloroform

Safety Information

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

Product Information

• Purity: ≥95.0% (T)
• Empirical Formula (Hill Notation): C10H13Cl2NO3S