1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium

C34H25F5O5S2 — CID 23149371

IUPAC1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-15H;1-9,14H,(H,23,24,25)/q+1;/p-1
InChIKeyGXHRFNPWGVDGEL-UHFFFAOYSA-M
MW672.69 g/mol
LogP8.36
Rot. Bonds8

About 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 23149371) has the molecular formula C34H25F5O5S2 and a molecular weight of 672.69 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
PubChem CID23149371
Molecular FormulaC34H25F5O5S2
Molecular Weight672.69 g/mol
Exact Mass672.11
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-15H;1-9,14H,(H,23,24,25)/q+1;/p-1
InChIKeyGXHRFNPWGVDGEL-UHFFFAOYSA-M
XLogP8.36
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 58.36
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 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium (CID 23149371) is 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is GXHRFNPWGVDGEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-15H;1-9,14H,(H,23,24,25)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 672.69 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23149371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).