3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one

C107H151F16N3O28S11 — CID 158737711

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one (PubChem CID 158737711) has the molecular formula C107H151F16N3O28S11 and a molecular weight of 2584.08 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one
• PubChem CID: 158737711
• Molecular Formula: C107H151F16N3O28S11
• Molecular Weight: 2584.08 g/mol
• Exact Mass: 2581.72
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)=CC1=CC(=O)C([S+]2CCOCC2)CC1.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H37O2S.C20H27O2S.C17H25O2S.C14H21O2S.C13H18F2O5S.C12H17F6NO5S2.C5H9F2NO6S2.C3F6NO4S2/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-11(2)9-12-3-4-14(13(15)10-12)17-7-5-16-6-8-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h13-16,22H,9-12H2,1-8H3;7-10,15-16H,2-6,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;9-10,14H,3-8H2,1-2H3;8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);1-4H2,(H,11,12,13);/q4*+1;;;;-1/p-3
• InChIKey: ILWSSUFBGLPEQF-UHFFFAOYSA-K
• XLogP: 18.95
• TPSA: 477.31 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2584.08
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one (CID 158737711) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one.

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)=CC1=CC(=O)C([S+]2CCOCC2)CC1.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one?

The InChIKey is ILWSSUFBGLPEQF-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H37O2S.C20H27O2S.C17H25O2S.C14H21O2S.C13H18F2O5S.C12H17F6NO5S2.C5H9F2NO6S2.C3F6NO4S2/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-11(2)9-12-3-4-14(13(15)10-12)17-7-5-16-6-8-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h13-16,22H,9-12H2,1-8H3;7-10,15-16H,2-6,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;9-10,14H,3-8H2,1-2H3;8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);1-4H2,(H,11,12,13);/q4*+1;;;;-1/p-3.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one has a molecular weight of 2584.08 g/mol, XLogP of 18.95, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-(2-methylprop-1-enyl)-6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 158737711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).