dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H35F9O4S2 — CID 159296732

IUPACdibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[S+](CCCC)CC(=O)c1ccc(C2CCCCC2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H35OS.C4HF9O3S/c1-3-5-16-24(17-6-4-2)18-22(23)21-14-12-20(13-15-21)19-10-8-7-9-11-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15,19H,3-11,16-18H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyLAUXLBVXEHCYOA-UHFFFAOYSA-M
MW646.68 g/mol
LogP8.09
Rot. Bonds13

About dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159296732) has the molecular formula C26H35F9O4S2 and a molecular weight of 646.68 g/mol. Its IUPAC name is dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID159296732
Molecular FormulaC26H35F9O4S2
Molecular Weight646.68 g/mol
Exact Mass646.18
IUPAC Namedibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[S+](CCCC)CC(=O)c1ccc(C2CCCCC2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H35OS.C4HF9O3S/c1-3-5-16-24(17-6-4-2)18-22(23)21-14-12-20(13-15-21)19-10-8-7-9-11-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15,19H,3-11,16-18H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyLAUXLBVXEHCYOA-UHFFFAOYSA-M
XLogP8.09
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 4626060
11|A-Hsd1-IN-11
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CID 164055293
1-(4-Tert-butylphenyl)-2-(phenylsulfonyl)ethanone
CID 851314
1-(4-Methylphenyl)-2-(methylsulfonyl)ethanone
CID 957800
(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57391630
1-[4-[(E)-1-cyclopropylsulfonyl-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 168285488
1-[4-[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168290657
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one
CID 71443515
2,2'-Sulfonylbis(1-phenylethanone)
CID 256027
2-(Methylsulfonyl)-1-(2-(trifluoromethyl)phenyl)ethanone
CID 2775503
2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone
CID 2775506

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159296732) is dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC[S+](CCCC)CC(=O)c1ccc(C2CCCCC2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LAUXLBVXEHCYOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35OS.C4HF9O3S/c1-3-5-16-24(17-6-4-2)18-22(23)21-14-12-20(13-15-21)19-10-8-7-9-11-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15,19H,3-11,16-18H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 646.68 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159296732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).