1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium

C21H20F2O4S2 — CID 159926706

IUPAC1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO
InChIInChI=1S/C19H17S.C2H4F2O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-2(4,1-5)9(6,7)8/h2-15H,1H3;5H,1H2,(H,6,7,8)/q+1;/p-1
InChIKeyNZCLHDVUYUEEQY-UHFFFAOYSA-M
MW438.52 g/mol
LogP4.21
Rot. Bonds5

About 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium

1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 159926706) has the molecular formula C21H20F2O4S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium
PubChem CID159926706
Molecular FormulaC21H20F2O4S2
Molecular Weight438.52 g/mol
Exact Mass438.08
IUPAC Name1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO
InChIInChI=1S/C19H17S.C2H4F2O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-2(4,1-5)9(6,7)8/h2-15H,1H3;5H,1H2,(H,6,7,8)/q+1;/p-1
InChIKeyNZCLHDVUYUEEQY-UHFFFAOYSA-M
XLogP4.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1,4-Bis(p-tolylsulfonyl)-2,3,5,6-tetrafluorobenzene
CID 562911
p-Tolyl[4-(trifluoromethyl)phenyl] sulfone
CID 25017943
Diphenyl(4-methylphenyl)sulfonium nonafluorobutanesulfonate
CID 21863628

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium (CID 159926706) is 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO.
What is the InChIKey of 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is NZCLHDVUYUEEQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C2H4F2O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-2(4,1-5)9(6,7)8/h2-15H,1H3;5H,1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 438.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159926706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).