3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

C22H18F6O4S2 — CID 86644254

IUPAC3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H4F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h1-15H;11H,1H2,(H,12,13,14)/q+1;/p-1
InChIKeyYIMMHGTWPRCBLU-UHFFFAOYSA-M
MW524.50 g/mol
LogP5.17
Rot. Bonds5

About 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (PubChem CID 86644254) has the molecular formula C22H18F6O4S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
PubChem CID86644254
Molecular FormulaC22H18F6O4S2
Molecular Weight524.50 g/mol
Exact Mass524.06
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H4F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h1-15H;11H,1H2,(H,12,13,14)/q+1;/p-1
InChIKeyYIMMHGTWPRCBLU-UHFFFAOYSA-M
XLogP5.17
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (CID 86644254) is 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is YIMMHGTWPRCBLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C4H4F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h1-15H;11H,1H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 524.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86644254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).