6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

C26H26F4O5S2 — CID 87289901

IUPAC6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H12F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(13)17-5-3-2-4-7(9,10)8(11,12)18(14,15)16/h1-15H;2-5H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyURDVVEHTSMPUPF-UHFFFAOYSA-M
MW558.62 g/mol
LogP6.28
Rot. Bonds10

About 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (PubChem CID 87289901) has the molecular formula C26H26F4O5S2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
PubChem CID87289901
Molecular FormulaC26H26F4O5S2
Molecular Weight558.62 g/mol
Exact Mass558.12
IUPAC Name6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H12F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(13)17-5-3-2-4-7(9,10)8(11,12)18(14,15)16/h1-15H;2-5H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyURDVVEHTSMPUPF-UHFFFAOYSA-M
XLogP6.28
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (CID 87289901) is 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is CC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
The InChIKey is URDVVEHTSMPUPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H12F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(13)17-5-3-2-4-7(9,10)8(11,12)18(14,15)16/h1-15H;2-5H2,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?
6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium has a molecular weight of 558.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87289901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).