(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium

C96H126O20S5 — CID 159432994

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium (PubChem CID 159432994) has the molecular formula C96H126O20S5 and a molecular weight of 1760.38 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium.

Molecular Properties

• Compound Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
• PubChem CID: 159432994
• Molecular Formula: C96H126O20S5
• Molecular Weight: 1760.38 g/mol
• Exact Mass: 1758.74
• IUPAC Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.C18H15S.C16H26O3.C14H26O2.C10H16O4S.C10H16O4.C9H12O7S2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;10-7(3-18(12,13)14)15-8-4-1-5-6(2-4)17(11)16-9(5)8/h2-15H,1H3;1-15H;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14);7H,4-6H2,1-3H3;4-6,8-9H,1-3H2,(H,12,13,14)/q2*+1;;;;;/p-2
• InChIKey: LRFISLGIIBQMBD-UHFFFAOYSA-L
• XLogP: 18.12
• TPSA: 309.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.38
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?

The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium (CID 159432994) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium.

What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?

The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?

The InChIKey is LRFISLGIIBQMBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17S.C18H15S.C16H26O3.C14H26O2.C10H16O4S.C10H16O4.C9H12O7S2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;10-7(3-18(12,13)14)15-8-4-1-5-6(2-4)17(11)16-9(5)8/h2-15H,1H3;1-15H;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14);7H,4-6H2,1-3H3;4-6,8-9H,1-3H2,(H,12,13,14)/q2*+1;;;;;/p-2.

What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium?

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium has a molecular weight of 1760.38 g/mol, XLogP of 18.12, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 159432994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).