2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium

C134H148F9N3O25S11 — CID 159964472

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium (PubChem CID 159964472) has the molecular formula C134H148F9N3O25S11 and a molecular weight of 2724.37 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium
• PubChem CID: 159964472
• Molecular Formula: C134H148F9N3O25S11
• Molecular Weight: 2724.37 g/mol
• Exact Mass: 2721.72
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium
• SMILES: COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.[N-]=[N+]=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H38F2NO7S3.C25H36F2O6S2.C21H21O3S.C18H12F3S.C18H15S.C13H18F2O5S.C13H10N2O4S2/c1-37(30,31)29-38(32,33)26(27,28)39(34,35)36-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-15-13(20(16,17)11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h17-21H,2-16H2,1H3;16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;1-12H;1-15H;8-10H,1-7H2,(H,17,18,19);1-10H/q-1;;3*+1;;/p-2
• InChIKey: ODTFMEYZNUUNFU-UHFFFAOYSA-L
• XLogP: 31.58
• TPSA: 442.19 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.37
LogP ≤ 5	31.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium (CID 159964472) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium is COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.[N-]=[N+]=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium?

The InChIKey is ODTFMEYZNUUNFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38F2NO7S3.C25H36F2O6S2.C21H21O3S.C18H12F3S.C18H15S.C13H18F2O5S.C13H10N2O4S2/c1-37(30,31)29-38(32,33)26(27,28)39(34,35)36-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-15-13(20(16,17)11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h17-21H,2-16H2,1H3;16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;1-12H;1-15H;8-10H,1-7H2,(H,17,18,19);1-10H/q-1;;3*+1;;/p-2.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium has a molecular weight of 2724.37 g/mol, XLogP of 31.58, 34 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[benzenesulfonyl(diazo)methyl]sulfonylbenzene;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 159964472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).