2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium

C96H123F14N7O24S10 — CID 158638128

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium (PubChem CID 158638128) has the molecular formula C96H123F14N7O24S10 and a molecular weight of 2345.71 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium
• PubChem CID: 158638128
• Molecular Formula: C96H123F14N7O24S10
• Molecular Weight: 2345.71 g/mol
• Exact Mass: 2343.56
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium
• SMILES: CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CC(F)F)CC1)C(F)(F)F.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C28H32NO2S.C21H27OS.C16H23O2S.C13H18F2O5S.C10H13F5N3O8S3.C8H11F7N3O6S3/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;9-6(10)5-17-1-3-18(4-2-17)27(23,24)8(14,15)26(21,22)16-25(19,20)7(11,12)13/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;4-5,10-13,17H,1-3,6-9,14-16H2;4-8,15H,9-12H2,1-3H3;8-10H,1-7H2,(H,17,18,19);7H,1-6H2;6H,1-5H2/q3*+1;;2*-1/p-1
• InChIKey: IAAIZDWXQIOOJM-UHFFFAOYSA-M
• XLogP: 15.96
• TPSA: 420.87 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.71
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium (CID 158638128) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium is CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CC(F)F)CC1)C(F)(F)F.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium?

The InChIKey is IAAIZDWXQIOOJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO2S.C21H27OS.C16H23O2S.C13H18F2O5S.C10H13F5N3O8S3.C8H11F7N3O6S3/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;9-6(10)5-17-1-3-18(4-2-17)27(23,24)8(14,15)26(21,22)16-25(19,20)7(11,12)13/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;4-5,10-13,17H,1-3,6-9,14-16H2;4-8,15H,9-12H2,1-3H3;8-10H,1-7H2,(H,17,18,19);7H,1-6H2;6H,1-5H2/q3*+1;;2*-1/p-1.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium has a molecular weight of 2345.71 g/mol, XLogP of 15.96, 32 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 158638128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).