1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium

C24H15F13O3S2 — CID 87123851

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6HF13O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-15H;(H,20,21,22)/q+1;/p-1
InChIKeyGKPVBUQZIJAKRS-UHFFFAOYSA-M
MW662.49 g/mol
LogP8.01
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium (PubChem CID 87123851) has the molecular formula C24H15F13O3S2 and a molecular weight of 662.49 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium
PubChem CID87123851
Molecular FormulaC24H15F13O3S2
Molecular Weight662.49 g/mol
Exact Mass662.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6HF13O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-15H;(H,20,21,22)/q+1;/p-1
InChIKeyGKPVBUQZIJAKRS-UHFFFAOYSA-M
XLogP8.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.49
LogP ≤ 58.01
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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium (CID 87123851) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium?
The InChIKey is GKPVBUQZIJAKRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C6HF13O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-15H;(H,20,21,22)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium has a molecular weight of 662.49 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87123851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).