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ethanol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
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ChemBase ID:
98923
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Molecular Formular:
C15H13F3O4S2
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Molecular Mass:
378.3865296
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Monoisotopic Mass:
378.02073556
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SMILES and InChIs
SMILES:
[S+]1(c2c(ccc(c2)S(=O)(=O)[O-])c2c1cccc2)C(F)(F)F.OCC
Canonical SMILES:
[O-]S(=O)(=O)c1ccc2c(c1)[S+](c1c2cccc1)C(F)(F)F.CCO
InChI:
InChI=1S/C13H7F3O3S2.C2H6O/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19;1-2-3/h1-7H;3H,2H2,1H3
InChIKey:
FJDUGKUEBYZOPI-UHFFFAOYSA-N
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Cite this record
CBID:98923 http://www.chembase.cn/molecule-98923.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethanol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
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IUPAC Traditional name
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ethyl alcohol 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
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Synonyms
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S-(Trifluoromethyl)dibenzothiophenium-3-sulphonate ethanolate 98%
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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
Acid pKa
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-3.0980787
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.4350152
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LogD (pH = 7.4)
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0.43501496
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Log P
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2.8114138
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Molar Refractivity
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71.0591 cm3
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Polarizability
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29.458828 Å3
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Polar Surface Area
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57.2 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Apollo Scientific
PATENTS
PATENTS
PubChem Patent
Google Patent