1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium

C21H15F7O3S2 — CID 23088901

IUPAC1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3HF7O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-15H;(H,11,12,13)/q+1;/p-1
InChIKeyGZMIOQRSCFVRFY-UHFFFAOYSA-M
MW512.47 g/mol
LogP6.10
Rot. Bonds5

About 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium

1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 23088901) has the molecular formula C21H15F7O3S2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID23088901
Molecular FormulaC21H15F7O3S2
Molecular Weight512.47 g/mol
Exact Mass512.04
IUPAC Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3HF7O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-15H;(H,11,12,13)/q+1;/p-1
InChIKeyGZMIOQRSCFVRFY-UHFFFAOYSA-M
XLogP6.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium (CID 23088901) is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is GZMIOQRSCFVRFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C3HF7O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-15H;(H,11,12,13)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium?
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 512.47 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23088901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).