2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium

C33H38F2O5S2 — CID 157095171

IUPAC2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)12(16)20-8-13(14,15)21(17,18)19;;/h1-15H;4-7,9H,3,8H2,1-2H3,(H,17,18,19);2*1H4/q+1;;;/p-1
InChIKeyAFCWYVMEGVUWJX-UHFFFAOYSA-M
MW616.79 g/mol
LogP8.55
Rot. Bonds9

About 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium (PubChem CID 157095171) has the molecular formula C33H38F2O5S2 and a molecular weight of 616.79 g/mol. Its IUPAC name is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium.

Molecular Properties

Compound Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium
PubChem CID157095171
Molecular FormulaC33H38F2O5S2
Molecular Weight616.79 g/mol
Exact Mass616.21
IUPAC Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)12(16)20-8-13(14,15)21(17,18)19;;/h1-15H;4-7,9H,3,8H2,1-2H3,(H,17,18,19);2*1H4/q+1;;;/p-1
InChIKeyAFCWYVMEGVUWJX-UHFFFAOYSA-M
XLogP8.55
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
4-(4-(2-((2,6-Difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-4-((4-fluorophenyl)sulfonyl)cyclohexanone
CID 118209343
Methyl 5-(4-(2-((2,6-difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-5-((4-fluorophenyl)sulfonyl)-2-oxocyclohexanecarboxylate
CID 118209364
US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822
US9771320, Example 99
CID 122677024
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
4-(4-Methanesulfonyl-phenyl)-3-phenyl-6-(4-trifluoromethyl-phenyl)-pyran-2-one
CID 11225183
US9771320, Example 37
CID 118212059
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-1-carboxylate
CID 10097271
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
CID 10255195

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium?
The IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium (CID 157095171) is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium.
What is the SMILES notation for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium?
The canonical SMILES for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium is C.C.CCC(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium?
The InChIKey is AFCWYVMEGVUWJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H16F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9(2)10-4-6-11(7-5-10)12(16)20-8-13(14,15)21(17,18)19;;/h1-15H;4-7,9H,3,8H2,1-2H3,(H,17,18,19);2*1H4/q+1;;;/p-1.
What are the key properties of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium?
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium has a molecular weight of 616.79 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonate;methane;triphenylsulfanium is sourced from PubChem (CID 157095171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).