2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium

C28H21F5O6S2 — CID 23149398

IUPAC2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C10H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-14H;1-5,8H,(H,17,18,19)
InChIKeyFMWJHNXYDGVJKH-UHFFFAOYSA-N
MW612.59 g/mol
LogP6.40
Rot. Bonds7

About 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 23149398) has the molecular formula C28H21F5O6S2 and a molecular weight of 612.59 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
PubChem CID23149398
Molecular FormulaC28H21F5O6S2
Molecular Weight612.59 g/mol
Exact Mass612.07
IUPAC Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C10H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-14H;1-5,8H,(H,17,18,19)
InChIKeyFMWJHNXYDGVJKH-UHFFFAOYSA-N
XLogP6.40
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium (CID 23149398) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?
The InChIKey is FMWJHNXYDGVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS.C10H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-14H;1-5,8H,(H,17,18,19).
What are the key properties of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 612.59 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 23149398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).