1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium

C23H17F9O6S3 — CID 87249724

IUPAC1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H3F9O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-2(7,1-20-22(18,19)5(12,13)14)3(8,9)4(10,11)21(15,16)17/h1-15H;1H2,(H,15,16,17)/q+1;/p-1
InChIKeyRVRHUAYHPDATGA-UHFFFAOYSA-M
MW656.57 g/mol
LogP6.04
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium

1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium (PubChem CID 87249724) has the molecular formula C23H17F9O6S3 and a molecular weight of 656.57 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium
PubChem CID87249724
Molecular FormulaC23H17F9O6S3
Molecular Weight656.57 g/mol
Exact Mass656.00
IUPAC Name1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H3F9O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-2(7,1-20-22(18,19)5(12,13)14)3(8,9)4(10,11)21(15,16)17/h1-15H;1H2,(H,15,16,17)/q+1;/p-1
InChIKeyRVRHUAYHPDATGA-UHFFFAOYSA-M
XLogP6.04
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium (CID 87249724) is 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium?
The InChIKey is RVRHUAYHPDATGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C5H3F9O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-2(7,1-20-22(18,19)5(12,13)14)3(8,9)4(10,11)21(15,16)17/h1-15H;1H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium?
1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium has a molecular weight of 656.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87249724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).