2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)

C98H124F23N7O27S10 — CID 167664103

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C28H32NO2S.2C17H25O3S.C13H18F2O5S.C12H13F9N3O8S3.C11H12F12N3O6S3/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;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-9(14,10(15,16)33(26,27)22-34(28,29)12(19,20)21)11(17,18)35(30,31)24-4-2-23(3-5-24)7-1-6-32-8(7)25;12-7(13,14)1-2-25-3-5-26(6-4-25)35(31,32)10(19,20)8(15,16)9(17,18)33(27,28)24-34(29,30)11(21,22)23/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,1-6H2;1-6H2/q3*+1;;2*-1/p-1
InChIKeySJOPHYZIYLIKHT-UHFFFAOYSA-M
MW2589.72 g/mol
LogP16.56
Rot. Bonds37

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) (PubChem CID 167664103) has the molecular formula C98H124F23N7O27S10 and a molecular weight of 2589.72 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one).

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)
PubChem CID167664103
Molecular FormulaC98H124F23N7O27S10
Molecular Weight2589.72 g/mol
Exact Mass2587.54
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C28H32NO2S.2C17H25O3S.C13H18F2O5S.C12H13F9N3O8S3.C11H12F12N3O6S3/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;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-9(14,10(15,16)33(26,27)22-34(28,29)12(19,20)21)11(17,18)35(30,31)24-4-2-23(3-5-24)7-1-6-32-8(7)25;12-7(13,14)1-2-25-3-5-26(6-4-25)35(31,32)10(19,20)8(15,16)9(17,18)33(27,28)24-34(29,30)11(21,22)23/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,1-6H2;1-6H2/q3*+1;;2*-1/p-1
InChIKeySJOPHYZIYLIKHT-UHFFFAOYSA-M
XLogP16.56
TPSA456.40 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002589.72
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) (CID 167664103) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one).
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) is CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?
The InChIKey is SJOPHYZIYLIKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO2S.2C17H25O3S.C13H18F2O5S.C12H13F9N3O8S3.C11H12F12N3O6S3/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;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-9(14,10(15,16)33(26,27)22-34(28,29)12(19,20)21)11(17,18)35(30,31)24-4-2-23(3-5-24)7-1-6-32-8(7)25;12-7(13,14)1-2-25-3-5-26(6-4-25)35(31,32)10(19,20)8(15,16)9(17,18)33(27,28)24-34(29,30)11(21,22)23/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,1-6H2;1-6H2/q3*+1;;2*-1/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) has a molecular weight of 2589.72 g/mol, XLogP of 16.56, 37 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) is sourced from PubChem (CID 167664103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).