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306935-98-8 molecular structure
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methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

ChemBase ID: 99704
Molecular Formular: C13H8ClF3O4S2
Molecular Mass: 384.7784296
Monoisotopic Mass: 383.95046308
SMILES and InChIs

SMILES:
s1c(c(c2ccccc2)c(c1C(=O)OC)S(=O)(=O)Cl)C(F)(F)F
Canonical SMILES:
COC(=O)c1sc(c(c1S(=O)(=O)Cl)c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
InChIKey:
QTEYQFWTRAYGTC-UHFFFAOYSA-N

Cite this record

CBID:99704 http://www.chembase.cn/molecule-99704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
Synonyms
2-(Methoxycarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene-3-sulphonyl chloride
Methyl 3-(chlorosulphonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CAS Number
306935-98-8
MDL Number
MFCD02090166
PubChem SID
162085961
PubChem CID
2778708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4934206  LogD (pH = 7.4) 4.4934206 
Log P 4.4934206  Molar Refractivity 80.0614 cm3
Polarizability 31.788502 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70°C expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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