4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium

C29H24F4O5S2 — CID 86654882

IUPAC4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13,11(14,15)21(17,18)19)6-7-20-9(16)8-4-2-1-3-5-8/h1-15H;1-5H,6-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyDQIUMSBICJJHLO-UHFFFAOYSA-M
MW592.63 g/mol
LogP6.79
Rot. Bonds9

About 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium

4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 86654882) has the molecular formula C29H24F4O5S2 and a molecular weight of 592.63 g/mol. Its IUPAC name is 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID86654882
Molecular FormulaC29H24F4O5S2
Molecular Weight592.63 g/mol
Exact Mass592.10
IUPAC Name4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13,11(14,15)21(17,18)19)6-7-20-9(16)8-4-2-1-3-5-8/h1-15H;1-5H,6-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyDQIUMSBICJJHLO-UHFFFAOYSA-M
XLogP6.79
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 56.79
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium (CID 86654882) is 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is DQIUMSBICJJHLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13,11(14,15)21(17,18)19)6-7-20-9(16)8-4-2-1-3-5-8/h1-15H;1-5H,6-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 592.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86654882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).