(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate

C43H53F3O10S2 — CID 157134779

IUPAC(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3C2
InChIInChI=1S/C19H17S.C14H23F3O4.C10H14O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;11-8(4-17(12,13)14)16-9-5-1-6-3-15-10(9)7(6)2-5/h2-15H,1H3;10H,5-9H2,1-4H3;5-7,9-10H,1-4H2,(H,12,13,14)/q+1;;/p-1
InChIKeyAJMODEIUBGZOOA-UHFFFAOYSA-M
MW851.01 g/mol
LogP8.22
Rot. Bonds14

About (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate

(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 157134779) has the molecular formula C43H53F3O10S2 and a molecular weight of 851.01 g/mol. Its IUPAC name is (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate
PubChem CID157134779
Molecular FormulaC43H53F3O10S2
Molecular Weight851.01 g/mol
Exact Mass850.30
IUPAC Name(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3C2
InChIInChI=1S/C19H17S.C14H23F3O4.C10H14O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;11-8(4-17(12,13)14)16-9-5-1-6-3-15-10(9)7(6)2-5/h2-15H,1H3;10H,5-9H2,1-4H3;5-7,9-10H,1-4H2,(H,12,13,14)/q+1;;/p-1
InChIKeyAJMODEIUBGZOOA-UHFFFAOYSA-M
XLogP8.22
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 21111907
Triphenylsulfonium 1,1-difluoro-2-(9-methacryloyloxy-4-oxo-5-oxatricyclo[4.2.1.03,7]-non-2-ylcarbonyloxy)-ethane-1-sulfonate
CID 86640942
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87123894
2-[(5,8-Dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87679555
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-[methyl(diphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140101336
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140187751
(5,8-Dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140512425
2-[2-(1-Adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
CID 157170259
1,1-Difluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propane-1-sulfonate;triphenylsulfanium
CID 157905525
Cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157930638
1,1,1-Trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate;triphenylsulfanium
CID 157943923
2-[2-(Adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium
CID 158864629

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate (CID 157134779) is (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate is CCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3C2.
What is the InChIKey of (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is AJMODEIUBGZOOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C14H23F3O4.C10H14O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;11-8(4-17(12,13)14)16-9-5-1-6-3-15-10(9)7(6)2-5/h2-15H,1H3;10H,5-9H2,1-4H3;5-7,9-10H,1-4H2,(H,12,13,14)/q+1;;/p-1.
What are the key properties of (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate?
(4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 851.01 g/mol, XLogP of 8.22, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-diphenylsulfanium;2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157134779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).