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(2R,5R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-en-5-one
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ChemBase ID:
157936
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Molecular Formular:
C9H6Cl6O3S
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Molecular Mass:
406.92514
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Monoisotopic Mass:
403.81688113
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SMILES and InChIs
SMILES:
C1[C@@H]2[C@H](CO[S@](=O)O1)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
O=[S@@]1OC[C@@H]2[C@H](CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
InChI:
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7?,8?,19-
InChIKey:
RDYMFSUJUZBWLH-INZWZTCPSA-N
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Cite this record
CBID:157936 http://www.chembase.cn/molecule-157936.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,5R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-en-5-one
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IUPAC Traditional name
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(2R,5R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-en-5-one
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Synonyms
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β-Endosulfan solution
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β-Endosulfan
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β-Endosulfan
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Endosulfan (beta isomer)
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Endosulfan II (beta)
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β-硫丹 溶液
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β-硫丹
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β-硫丹
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硫丹(β 异构体)
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硫丹 II (β)
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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2.599126
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LogD (pH = 7.4)
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2.599126
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Log P
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2.599126
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Molar Refractivity
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76.9761 cm3
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Polarizability
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31.540304 Å3
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Polar Surface Area
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35.53 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
36582
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
Sigma Aldrich -
33385
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
PATENTS
PATENTS
PubChem Patent
Google Patent