3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one

C119H151F22N5O33S16 — CID 159335797

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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 159335797) has the molecular formula C119H151F22N5O33S16 and a molecular weight of 3110.55 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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 159335797
• Molecular Formula: C119H151F22N5O33S16
• Molecular Weight: 3110.55 g/mol
• Exact Mass: 3107.55
• 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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.Cc1ccc(C)c2c1CCCC([S+]1CCSCC1)C2=O.Cc1ccc2c(c1)C(=O)C([S+]1CCOCC1)CC2.Cc1ccc2c(c1)CC([S+]1CCN(S(C)(=O)=O)CC1)C2=O.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)C1CCOCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C20H27O2S.C17H23OS2.C15H20NO3S2.2C15H19O2S.C13H19F2NO4S.C12H17F6NO5S2.C6H10F2O6S2.2C3F6NO4S2/c1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-12-6-7-13(2)16-14(12)4-3-5-15(17(16)18)20-10-8-19-9-11-20;1-11-3-4-13-12(9-11)10-14(15(13)17)20-7-5-16(6-8-20)21(2,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-11-2-3-12-4-5-14(15(16)13(12)10-11)18-8-6-17-7-9-18;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(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;7-6(8,16(11,12)13)15(9,10)5-1-3-14-4-2-5;2*4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h7-10,15-16H,2-6,11-14H2,1H3;6-7,15H,3-5,8-11H2,1-2H3;3-4,9,14H,5-8,10H2,1-2H3;2,4,10,14H,3,5-9H2,1H3;2-3,10,14H,4-9H2,1H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);8-9H,1-7H2,(H,22,23,24);5H,1-4H2,(H,11,12,13);;/q5*+1;;;;2*-1/p-3
• InChIKey: LFNACIMGAYSTMX-UHFFFAOYSA-K
• XLogP: 18.16
• TPSA: 604.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3110.55
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 159335797) 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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.Cc1ccc(C)c2c1CCCC([S+]1CCSCC1)C2=O.Cc1ccc2c(c1)C(=O)C([S+]1CCOCC1)CC2.Cc1ccc2c(c1)CC([S+]1CCN(S(C)(=O)=O)CC1)C2=O.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)C1CCOCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is LFNACIMGAYSTMX-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H27O2S.C17H23OS2.C15H20NO3S2.2C15H19O2S.C13H19F2NO4S.C12H17F6NO5S2.C6H10F2O6S2.2C3F6NO4S2/c1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-12-6-7-13(2)16-14(12)4-3-5-15(17(16)18)20-10-8-19-9-11-20;1-11-3-4-13-12(9-11)10-14(15(13)17)20-7-5-16(6-8-20)21(2,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-11-2-3-12-4-5-14(15(16)13(12)10-11)18-8-6-17-7-9-18;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(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;7-6(8,16(11,12)13)15(9,10)5-1-3-14-4-2-5;2*4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h7-10,15-16H,2-6,11-14H2,1H3;6-7,15H,3-5,8-11H2,1-2H3;3-4,9,14H,5-8,10H2,1-2H3;2,4,10,14H,3,5-9H2,1H3;2-3,10,14H,4-9H2,1H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);8-9H,1-7H2,(H,22,23,24);5H,1-4H2,(H,11,12,13);;/q5*+1;;;;2*-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 3110.55 g/mol, XLogP of 18.16, 21 rotatable bonds, 1 hydrogen bond donors, and 34 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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(oxan-4-ylsulfonyl)methanesulfonate;6-(1,4-dithian-1-ium-1-yl)-1,4-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);5-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-2,3-dihydroinden-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;7-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 159335797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).