1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium

C21H18F5OS+ — CID 159105203

IUPAC1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium
SMILESOC(C(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H3F5O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5)1(9)3(6,7)8/h1-15H;1-2,9H/q+1;
InChIKeyKDUIICDEXQUWPS-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.96
Rot. Bonds4

About 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium

1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium (PubChem CID 159105203) has the molecular formula C21H18F5OS+ and a molecular weight of 413.43 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium
PubChem CID159105203
Molecular FormulaC21H18F5OS+
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium
SMILESOC(C(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H3F5O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5)1(9)3(6,7)8/h1-15H;1-2,9H/q+1;
InChIKeyKDUIICDEXQUWPS-UHFFFAOYSA-N
XLogP5.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
2-Propanol, 1,1,1-trifluoro-3-(phenylthio)-
CID 3627836
[(1,1-Difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112898
Triphenylsulfonium 2-hydroxy-1,1,3,3,3-pentafluoropropanesulfonate
CID 86612198
Triphenylsulfonium 1,1-difluoro-2-hydroxyethanesulfonate
CID 86632756
Triphenylsulfonium 4-hydroxy-1,1,2,2-tetrafluorobutanesulfonate
CID 86639888
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate
CID 86639891
4-Fluorophenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-hydroxypropanesulfonate
CID 86649659
Triphenylsulfonium 1,1,2-trifluoro-4-hydroxybutanesulfonate
CID 86673630
(Triphenyl-lambda4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 87114629

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium (CID 159105203) is 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium is OC(C(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium?
The InChIKey is KDUIICDEXQUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C3H3F5O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5)1(9)3(6,7)8/h1-15H;1-2,9H/q+1;.
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium?
1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium has a molecular weight of 413.43 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoropropan-2-ol;triphenylsulfanium is sourced from PubChem (CID 159105203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).