dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C52H46F10O11S4 — CID 159886685

IUPACdimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESC[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H11F5O5S.C12H15OS.C8H11S/c2*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*1-9,14H,(H,23,24,25);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2
InChIKeyNUFLZNREGFLVKK-UHFFFAOYSA-L
MW1165.18 g/mol
LogP11.36
Rot. Bonds14

About dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 159886685) has the molecular formula C52H46F10O11S4 and a molecular weight of 1165.18 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID159886685
Molecular FormulaC52H46F10O11S4
Molecular Weight1165.18 g/mol
Exact Mass1164.18
IUPAC Namedimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESC[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H11F5O5S.C12H15OS.C8H11S/c2*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*1-9,14H,(H,23,24,25);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2
InChIKeyNUFLZNREGFLVKK-UHFFFAOYSA-L
XLogP11.36
TPSA184.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.18
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
US9771320, Example 99
CID 122677024
[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
6-(Difluoro(phenylsulfonyl)methyl)-3,7-dimethyloctyl 4-methylbenzoate
CID 163297698
(E)-7-(phenylsulfonyl)-1-(2-(trifluoromethyl)phenyl)hept-5-en-3-yl benzoate
CID 163359665
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 68233996
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 3-fluorobenzoate
CID 68233999
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 159886685) is dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is C[S+](C)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is NUFLZNREGFLVKK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H11F5O5S.C12H15OS.C8H11S/c2*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-9(2)8-6-4-3-5-7-8/h2*1-9,14H,(H,23,24,25);1-3,6-7H,4-5,8-10H2;3-7H,1-2H3/q;;2*+1/p-2.
What are the key properties of dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1165.18 g/mol, XLogP of 11.36, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 159886685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).