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

C38H33F15O3S2 — CID 87490163

IUPACdiphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)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/C27H33S.C11HF15O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;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/h7-12,16-21H,4-6,13-15H2,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeyXEHHIQTYOVUNBP-UHFFFAOYSA-M
MW886.78 g/mol
LogP13.32
Rot. Bonds10

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

diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 87490163) has the molecular formula C38H33F15O3S2 and a molecular weight of 886.78 g/mol. Its IUPAC name is diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID87490163
Molecular FormulaC38H33F15O3S2
Molecular Weight886.78 g/mol
Exact Mass886.16
IUPAC Namediphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)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/C27H33S.C11HF15O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;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/h7-12,16-21H,4-6,13-15H2,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeyXEHHIQTYOVUNBP-UHFFFAOYSA-M
XLogP13.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.78
LogP ≤ 513.32
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-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 87490163) is diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is CCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)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-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is XEHHIQTYOVUNBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33S.C11HF15O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;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/h7-12,16-21H,4-6,13-15H2,1-3H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
diphenyl-(2,4,6-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 886.78 g/mol, XLogP of 13.32, 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-tripropylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87490163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).