[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium

C25H19F10O2S+ — CID 140915951

IUPAC[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H19F10O2S/c1-16(21(36,22(26,27)24(30,31)32)23(28,29)25(33,34)35)37-17-12-14-20(15-13-17)38(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,36H,1H3/q+1
InChIKeyIYSDMPKEARWQFQ-UHFFFAOYSA-N
MW573.47 g/mol
LogP7.68
Rot. Bonds8

About [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium

[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium (PubChem CID 140915951) has the molecular formula C25H19F10O2S+ and a molecular weight of 573.47 g/mol. Its IUPAC name is [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium
PubChem CID140915951
Molecular FormulaC25H19F10O2S+
Molecular Weight573.47 g/mol
Exact Mass573.09
IUPAC Name[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H19F10O2S/c1-16(21(36,22(26,27)24(30,31)32)23(28,29)25(33,34)35)37-17-12-14-20(15-13-17)38(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,36H,1H3/q+1
InChIKeyIYSDMPKEARWQFQ-UHFFFAOYSA-N
XLogP7.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium (CID 140915951) is [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium?
The InChIKey is IYSDMPKEARWQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F10O2S/c1-16(21(36,22(26,27)24(30,31)32)23(28,29)25(33,34)35)37-17-12-14-20(15-13-17)38(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,36H,1H3/q+1.
What are the key properties of [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium?
[4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium has a molecular weight of 573.47 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pentan-2-yl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 140915951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).