[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)

C137H146F8O28S9 — CID 160640216

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33O2S.C19H17S.2C18H15S.C15H21F3O6S.C15H21F3O5S.C12H18O7S.C9H10F2O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h3-14,23-25H,15-20H2,1-2H3;2-15H,1H3;2*1-15H;9-11,20H,1-8H2,(H,21,22,23);9-12H,1-8H2,(H,20,21,22);4-7H2,1-3H3,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyRJBRYRMVNZNJAD-UHFFFAOYSA-J
MW2681.23 g/mol
LogP25.88
Rot. Bonds33

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) (PubChem CID 160640216) has the molecular formula C137H146F8O28S9 and a molecular weight of 2681.23 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
PubChem CID160640216
Molecular FormulaC137H146F8O28S9
Molecular Weight2681.23 g/mol
Exact Mass2678.74
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33O2S.C19H17S.2C18H15S.C15H21F3O6S.C15H21F3O5S.C12H18O7S.C9H10F2O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h3-14,23-25H,15-20H2,1-2H3;2-15H,1H3;2*1-15H;9-11,20H,1-8H2,(H,21,22,23);9-12H,1-8H2,(H,20,21,22);4-7H2,1-3H3,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyRJBRYRMVNZNJAD-UHFFFAOYSA-J
XLogP25.88
TPSA450.20 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002681.23
LogP ≤ 525.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) (CID 160640216) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium).
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) is CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The InChIKey is RJBRYRMVNZNJAD-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H33O2S.C19H17S.2C18H15S.C15H21F3O6S.C15H21F3O5S.C12H18O7S.C9H10F2O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h3-14,23-25H,15-20H2,1-2H3;2-15H,1H3;2*1-15H;9-11,20H,1-8H2,(H,21,22,23);9-12H,1-8H2,(H,20,21,22);4-7H2,1-3H3,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 2681.23 g/mol, XLogP of 25.88, 33 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 160640216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).