[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium

C126H120F9O20S6+5 — CID 165063422

IUPAC[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)OC(C)(C)C)cc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.COCOc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OC)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H26F3O4S.C28H31O5S.C26H27O4S2.C22H15F6O3S.C22H21O4S/c29-28(30,31)19-34-27(33)24-13-7-8-14-25(24)36(22-11-5-2-6-12-22)23-17-15-21(16-18-23)35-26(32)20-9-3-1-4-10-20;1-20(2)19-31-26(29)24-13-9-10-14-25(24)34(22-11-7-6-8-12-22)23-17-15-21(16-18-23)32-27(30)33-28(3,4)5;1-30-26(27)24-14-8-9-15-25(24)31(20-10-4-2-5-11-20)21-16-18-23(19-17-21)32(28,29)22-12-6-3-7-13-22;23-21(24,25)14-30-20(29)18-8-4-5-9-19(18)32(16-6-2-1-3-7-16)17-12-10-15(11-13-17)31-22(26,27)28;1-24-16-26-17-12-14-19(15-13-17)27(18-8-4-3-5-9-18)21-11-7-6-10-20(21)22(23)25-2/h2,5-8,11-18,20H,1,3-4,9-10,19H2;6-18,20H,19H2,1-5H3;2,4-5,8-11,14-19,22H,3,6-7,12-13H2,1H3;1-13H,14H2;3-15H,16H2,1-2H3/q5*+1
InChIKeyROOZXZHKQPWSAR-UHFFFAOYSA-N
MW2317.71 g/mol
LogP30.52
Rot. Bonds33

About [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium

[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 165063422) has the molecular formula C126H120F9O20S6+5 and a molecular weight of 2317.71 g/mol. Its IUPAC name is [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID165063422
Molecular FormulaC126H120F9O20S6+5
Molecular Weight2317.71 g/mol
Exact Mass2315.65
IUPAC Name[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)OC(C)(C)C)cc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.COCOc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OC)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H26F3O4S.C28H31O5S.C26H27O4S2.C22H15F6O3S.C22H21O4S/c29-28(30,31)19-34-27(33)24-13-7-8-14-25(24)36(22-11-5-2-6-12-22)23-17-15-21(16-18-23)35-26(32)20-9-3-1-4-10-20;1-20(2)19-31-26(29)24-13-9-10-14-25(24)34(22-11-7-6-8-12-22)23-17-15-21(16-18-23)32-27(30)33-28(3,4)5;1-30-26(27)24-14-8-9-15-25(24)31(20-10-4-2-5-11-20)21-16-18-23(19-17-21)32(28,29)22-12-6-3-7-13-22;23-21(24,25)14-30-20(29)18-8-4-5-9-19(18)32(16-6-2-1-3-7-16)17-12-10-15(11-13-17)31-22(26,27)28;1-24-16-26-17-12-14-19(15-13-17)27(18-8-4-3-5-9-18)21-11-7-6-10-20(21)22(23)25-2/h2,5-8,11-18,20H,1,3-4,9-10,19H2;6-18,20H,19H2,1-5H3;2,4-5,8-11,14-19,22H,3,6-7,12-13H2,1H3;1-13H,14H2;3-15H,16H2,1-2H3/q5*+1
InChIKeyROOZXZHKQPWSAR-UHFFFAOYSA-N
XLogP30.52
TPSA255.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002317.71
LogP ≤ 530.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium with MolForge

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Related Compounds

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CID 23149382
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
[4-[4-[2-Fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59221161
[3-Fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59221184
[1,1,1,3,3-Pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
CID 139732752
CID 139732752
[1,1,1,3,3-Pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 140508850
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,3,3-tetrafluorobutane-1-sulfonate
CID 157368554
Bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
CID 157472956
2-Acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium
CID 157474002
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157496902
3-[4-[4-(4-Ethenylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 157504740

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium (CID 165063422) is [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium is CC(C)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)OC(C)(C)C)cc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.COCOc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OC)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is ROOZXZHKQPWSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3O4S.C28H31O5S.C26H27O4S2.C22H15F6O3S.C22H21O4S/c29-28(30,31)19-34-27(33)24-13-7-8-14-25(24)36(22-11-5-2-6-12-22)23-17-15-21(16-18-23)35-26(32)20-9-3-1-4-10-20;1-20(2)19-31-26(29)24-13-9-10-14-25(24)34(22-11-7-6-8-12-22)23-17-15-21(16-18-23)32-27(30)33-28(3,4)5;1-30-26(27)24-14-8-9-15-25(24)31(20-10-4-2-5-11-20)21-16-18-23(19-17-21)32(28,29)22-12-6-3-7-13-22;23-21(24,25)14-30-20(29)18-8-4-5-9-19(18)32(16-6-2-1-3-7-16)17-12-10-15(11-13-17)31-22(26,27)28;1-24-16-26-17-12-14-19(15-13-17)27(18-8-4-3-5-9-18)21-11-7-6-10-20(21)22(23)25-2/h2,5-8,11-18,20H,1,3-4,9-10,19H2;6-18,20H,19H2,1-5H3;2,4-5,8-11,14-19,22H,3,6-7,12-13H2,1H3;1-13H,14H2;3-15H,16H2,1-2H3/q5*+1.
What are the key properties of [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium?
[4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 2317.71 g/mol, XLogP of 30.52, 33 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonyloxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-cyclohexylsulfonylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;(2-methoxycarbonylphenyl)-[4-(methoxymethoxy)phenyl]-phenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-methylpropoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 165063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).