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339370-16-0 molecular structure
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5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride

ChemBase ID: 309273
Molecular Formular: C12H17ClO2S
Molecular Mass: 260.78018
Monoisotopic Mass: 260.06377846
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(cc(c1C)C)C(C)(C)C)Cl
Canonical SMILES:
Cc1c(C)cc(cc1S(=O)(=O)Cl)C(C)(C)C
InChI:
InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-11(9(8)2)16(13,14)15/h6-7H,1-5H3
InChIKey:
VYWPKUNQVPGULH-UHFFFAOYSA-N

Cite this record

CBID:309273 http://www.chembase.cn/molecule-309273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride
IUPAC Traditional name
5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride
Synonyms
5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride
CAS Number
339370-16-0
MDL Number
MFCD00453973

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.491448  LogD (pH = 7.4) 4.491448 
Log P 4.491448  Molar Refractivity 69.0005 cm3
Polarizability 27.169098 Å3 Polar Surface Area 34.14 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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