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5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
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ChemBase ID:
101148
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Molecular Formular:
C14H19ClO2S
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Molecular Mass:
286.81746
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Monoisotopic Mass:
286.07942853
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc2c(C(CCC2(C)C)(C)C)cc1)Cl
Canonical SMILES:
CC1(C)CCC(c2c1cc(cc2)S(=O)(=O)Cl)(C)C
InChI:
InChI=1S/C14H19ClO2S/c1-13(2)7-8-14(3,4)12-9-10(18(15,16)17)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3
InChIKey:
BEAYCJSJSMOLFG-UHFFFAOYSA-N
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Cite this record
CBID:101148 http://www.chembase.cn/molecule-101148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
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IUPAC Traditional name
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5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-sulfonyl chloride
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Synonyms
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5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenesulfonyl chloride
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CAS Number
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MDL 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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4.5459356
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LogD (pH = 7.4)
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4.5459356
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Log P
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4.5459356
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Molar Refractivity
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75.7818 cm3
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Polarizability
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30.192846 Å3
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Polar Surface Area
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34.14 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent