diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate

C29H29F9O3S2 — CID 22114730

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate
SMILESCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21S.C8H9F9O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-4(9)5(10,11)6(12,13)7(14,15)8(16,17)21(18,19)20/h4-15H,1-3H3;4H,2-3H2,1H3,(H,18,19,20)/q+1;/p-1
InChIKeyIKTKIJRWTLFLBC-UHFFFAOYSA-M
MW660.66 g/mol
LogP8.88
Rot. Bonds10

About diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate

diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate (PubChem CID 22114730) has the molecular formula C29H29F9O3S2 and a molecular weight of 660.66 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate
PubChem CID22114730
Molecular FormulaC29H29F9O3S2
Molecular Weight660.66 g/mol
Exact Mass660.14
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate
SMILESCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21S.C8H9F9O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-4(9)5(10,11)6(12,13)7(14,15)8(16,17)21(18,19)20/h4-15H,1-3H3;4H,2-3H2,1H3,(H,18,19,20)/q+1;/p-1
InChIKeyIKTKIJRWTLFLBC-UHFFFAOYSA-M
XLogP8.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 58.88
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 diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate (CID 22114730) is diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate is CCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate?
The InChIKey is IKTKIJRWTLFLBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C8H9F9O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-4(9)5(10,11)6(12,13)7(14,15)8(16,17)21(18,19)20/h4-15H,1-3H3;4H,2-3H2,1H3,(H,18,19,20)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate?
diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate has a molecular weight of 660.66 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,2,2,3,3,4,4,5-nonafluorooctane-1-sulfonate is sourced from PubChem (CID 22114730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).