(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate

C88H73F13O11S11+2 — CID 160627867

IUPAC(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate
SMILESCCOc1ccc([SH+]c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.Sc1ccc([SH+]c2ccccc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/2C18H14S2.C15H16OS.C12H15OS.C12H10S2.2C6HF5O3S.CHF3O3S/c2*1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2-1(3,4)8(5,6)7/h2*1-14H;4-11H,3H2,1-2H3;1-3,6-7H,4-5,8-10H2;1-9,13H;2*(H,12,13,14);(H,5,6,7)/q;;;+1;;;;/p+1
InChIKeyRHNRDSRDUSZLNP-UHFFFAOYSA-O
MW1906.25 g/mol
LogP21.88
Rot. Bonds19

About (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate

(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate (PubChem CID 160627867) has the molecular formula C88H73F13O11S11+2 and a molecular weight of 1906.25 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate
PubChem CID160627867
Molecular FormulaC88H73F13O11S11+2
Molecular Weight1906.25 g/mol
Exact Mass1904.19
IUPAC Name(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate
SMILESCCOc1ccc([SH+]c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.Sc1ccc([SH+]c2ccccc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/2C18H14S2.C15H16OS.C12H15OS.C12H10S2.2C6HF5O3S.CHF3O3S/c2*1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2-1(3,4)8(5,6)7/h2*1-14H;4-11H,3H2,1-2H3;1-3,6-7H,4-5,8-10H2;1-9,13H;2*(H,12,13,14);(H,5,6,7)/q;;;+1;;;;/p+1
InChIKeyRHNRDSRDUSZLNP-UHFFFAOYSA-O
XLogP21.88
TPSA197.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.25
LogP ≤ 521.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate with MolForge

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Related Compounds

[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
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[1,1,1,3,3-Pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
[[5-(4-Acetylphenyl)sulfanylthiophen-2-yl]-bis(4-methoxyphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87436031
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylbenzoyl)phenyl]methanesulfonic acid
CID 88292882
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-[4-(2-hydroxyethoxy)phenyl]-[4-(2-hydroxyethylsulfanyl)phenyl]sulfanium
CID 88357023
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 91161784
CID 139732752
CID 139732752
CID 139732861
CID 139732861
CID 139733513
CID 139733513
[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989814
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate?
The IUPAC name of (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate (CID 160627867) is (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate.
What is the SMILES notation for (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate?
The canonical SMILES for (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate is CCOc1ccc([SH+]c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.Sc1ccc([SH+]c2ccccc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate?
The InChIKey is RHNRDSRDUSZLNP-UHFFFAOYSA-O. The full InChI is InChI=1S/2C18H14S2.C15H16OS.C12H15OS.C12H10S2.2C6HF5O3S.CHF3O3S/c2*1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2-1(3,4)8(5,6)7/h2*1-14H;4-11H,3H2,1-2H3;1-3,6-7H,4-5,8-10H2;1-9,13H;2*(H,12,13,14);(H,5,6,7)/q;;;+1;;;;/p+1.
What are the key properties of (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate?
(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate has a molecular weight of 1906.25 g/mol, XLogP of 21.88, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(4-methylphenyl)sulfanium;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate is sourced from PubChem (CID 160627867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).