3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C150H180F16N10O25S10 — CID 157073532

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC(COC1CCC(N2CCOCC2)CC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)N(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)CN1CCOCC1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)N(C)CCN1CCCCC1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)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)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C31H38NO2S.C30H38N3OS.C27H31N2O2S.C26H31N2O2S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-25(24-34-28-16-14-27(15-17-28)32-20-22-33-23-21-32)26-12-18-31(19-13-26)35(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-31(30(34)32(2)24-25-33-21-10-5-11-22-33)23-20-26-16-18-29(19-17-26)35(27-12-6-3-7-13-27)28-14-8-4-9-15-28;1-28(27(30)22-29-18-20-31-21-19-29)17-16-23-12-14-26(15-13-23)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-27(2)20-21-30-26(29)28(3)19-18-22-14-16-25(17-15-22)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-13,18-19,25,27-28H,14-17,20-24H2,1H3;3-4,6-9,12-19H,5,10-11,20-25H2,1-2H3;2-15H,16-22H2,1H3;4-17H,18-21H2,1-3H3;8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q4*+1;;;;-1/p-3
InChIKeyACRYGHJICGFNQH-UHFFFAOYSA-K
MW3147.77 g/mol
LogP26.88
Rot. Bonds45

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 157073532) has the molecular formula C150H180F16N10O25S10 and a molecular weight of 3147.77 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID157073532
Molecular FormulaC150H180F16N10O25S10
Molecular Weight3147.77 g/mol
Exact Mass3145.01
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC(COC1CCC(N2CCOCC2)CC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)N(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)CN1CCOCC1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)N(C)CCN1CCCCC1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)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)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C31H38NO2S.C30H38N3OS.C27H31N2O2S.C26H31N2O2S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-25(24-34-28-16-14-27(15-17-28)32-20-22-33-23-21-32)26-12-18-31(19-13-26)35(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-31(30(34)32(2)24-25-33-21-10-5-11-22-33)23-20-26-16-18-29(19-17-26)35(27-12-6-3-7-13-27)28-14-8-4-9-15-28;1-28(27(30)22-29-18-20-31-21-19-29)17-16-23-12-14-26(15-13-23)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-27(2)20-21-30-26(29)28(3)19-18-22-14-16-25(17-15-22)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-13,18-19,25,27-28H,14-17,20-24H2,1H3;3-4,6-9,12-19H,5,10-11,20-25H2,1-2H3;2-15H,16-22H2,1H3;4-17H,18-21H2,1-3H3;8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q4*+1;;;;-1/p-3
InChIKeyACRYGHJICGFNQH-UHFFFAOYSA-K
XLogP26.88
TPSA448.78 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003147.77
LogP ≤ 526.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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'}

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 159807867
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 165030837

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 157073532) 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(COC1CCC(N2CCOCC2)CC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)N(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)CN1CCOCC1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)N(C)CCN1CCCCC1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)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)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.
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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is ACRYGHJICGFNQH-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H38NO2S.C30H38N3OS.C27H31N2O2S.C26H31N2O2S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-25(24-34-28-16-14-27(15-17-28)32-20-22-33-23-21-32)26-12-18-31(19-13-26)35(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-31(30(34)32(2)24-25-33-21-10-5-11-22-33)23-20-26-16-18-29(19-17-26)35(27-12-6-3-7-13-27)28-14-8-4-9-15-28;1-28(27(30)22-29-18-20-31-21-19-29)17-16-23-12-14-26(15-13-23)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-27(2)20-21-30-26(29)28(3)19-18-22-14-16-25(17-15-22)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-13,18-19,25,27-28H,14-17,20-24H2,1H3;3-4,6-9,12-19H,5,10-11,20-25H2,1-2H3;2-15H,16-22H2,1H3;4-17H,18-21H2,1-3H3;8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3147.77 g/mol, XLogP of 26.88, 45 rotatable bonds, 0 hydrogen bond donors, and 29 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 157073532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).