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127184-05-8 molecular structure
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(6R,8S)-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: 151829
Molecular Formular: C10H13Cl2NO3S
Molecular Mass: 298.18612
Monoisotopic Mass: 296.99931964
SMILES and InChIs

SMILES:
CC1([C@@H]2CCC31CS(=O)(=O)N1[C@@]3(C2(Cl)Cl)O1)C
Canonical SMILES:
O=S1(=O)CC23[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?/m0/s1
InChIKey:
HAMBQYFZDBYWHU-DRHCSTJVSA-N

Cite this record

CBID:151829 http://www.chembase.cn/molecule-151829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,8S)-7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione
IUPAC Traditional name
(6R,8S)-7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione
Synonyms
[2R-(2α,4aα,7α,8aR*)]-8,8-Dichlorotetrahydro-9,9-dimethyl-4H-4a,7-methanooxazirino[3,2-i][2,1]benzisothiazole 3,3-Dioxide
(+)-[(8,8-Dichlorocamphoryl)sulfonyl]oxaziridine
(+)-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
CAS Number
127184-05-8
MDL Number
MFCD00243015
Beilstein Number
3653352
PubChem SID
162245975
24861858
PubChem CID
16212295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.37666  LogD (pH = 7.4) 2.37666 
Log P 2.37666  Molar Refractivity 62.9889 cm3
Polarizability 26.158161 Å3 Polar Surface Area 49.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Solid expand Show data source
Optical Rotation
[α]20/D +89±3°, c = 0.5% in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H13Cl2NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 35603 external link
Other Notes
Chiral oxidizing agent1,2
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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