diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C32H21F15O3S2 — CID 22057375

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H21S.C11HF15O3S/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;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h4-15H,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeySXPRKVPYRKCOML-UHFFFAOYSA-M
MW802.62 g/mol
LogP11.39
Rot. Bonds4

About diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057375) has the molecular formula C32H21F15O3S2 and a molecular weight of 802.62 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057375
Molecular FormulaC32H21F15O3S2
Molecular Weight802.62 g/mol
Exact Mass802.07
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H21S.C11HF15O3S/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;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h4-15H,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeySXPRKVPYRKCOML-UHFFFAOYSA-M
XLogP11.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.62
LogP ≤ 511.39
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': '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;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057375) is diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is SXPRKVPYRKCOML-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C11HF15O3S/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;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h4-15H,1-3H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 802.62 g/mol, XLogP of 11.39, 4 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;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).