2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

C28H21F5O5S2 — CID 23118490

IUPAC2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-15H;1-5,8H,(H,17,18,19)/q+1;/p-1
InChIKeyXWWQDSXVYRARRJ-UHFFFAOYSA-M
MW596.60 g/mol
LogP6.69
Rot. Bonds7

About 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 23118490) has the molecular formula C28H21F5O5S2 and a molecular weight of 596.60 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID23118490
Molecular FormulaC28H21F5O5S2
Molecular Weight596.60 g/mol
Exact Mass596.08
IUPAC Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-15H;1-5,8H,(H,17,18,19)/q+1;/p-1
InChIKeyXWWQDSXVYRARRJ-UHFFFAOYSA-M
XLogP6.69
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;triphenylsulfanium?
The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (CID 23118490) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is XWWQDSXVYRARRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-15H;1-5,8H,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 596.60 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23118490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).