3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium

C107H136F14N2O25S8 — CID 157348309

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium
SMILESCCC(CC)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1.CCC1(OC(=O)C(C)(C)[S+](c2ccccc2C)c2ccccc2C)CCCCC1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2(C)CCCC2)cc1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C35H49O2S.C26H35O2S.C23H29O4S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-8-35(9-2,33(36)37-34(7)29-19-25-18-26(21-29)22-30(34)20-25)38(31-14-10-27(11-15-31)23(3)4)32-16-12-28(13-17-32)24(5)6;1-6-26(18-12-7-13-19-26)28-24(27)25(4,5)29(22-16-10-8-14-20(22)2)23-17-11-9-15-21(23)3;1-17(22(24)27-23(2)15-5-6-16-23)28(20-11-7-18(25-3)8-12-20)21-13-9-19(26-4)10-14-21;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-17,23-26,29-30H,8-9,18-22H2,1-7H3;8-11,14-17H,6-7,12-13,18-19H2,1-5H3;7-14,17H,5-6,15-16H2,1-4H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyBHFSARSFPZBHJO-UHFFFAOYSA-L
MW2372.76 g/mol
LogP23.07
Rot. Bonds32

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium (PubChem CID 157348309) has the molecular formula C107H136F14N2O25S8 and a molecular weight of 2372.76 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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium.

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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium
PubChem CID157348309
Molecular FormulaC107H136F14N2O25S8
Molecular Weight2372.76 g/mol
Exact Mass2370.70
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium
SMILESCCC(CC)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1.CCC1(OC(=O)C(C)(C)[S+](c2ccccc2C)c2ccccc2C)CCCCC1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2(C)CCCC2)cc1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C35H49O2S.C26H35O2S.C23H29O4S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-8-35(9-2,33(36)37-34(7)29-19-25-18-26(21-29)22-30(34)20-25)38(31-14-10-27(11-15-31)23(3)4)32-16-12-28(13-17-32)24(5)6;1-6-26(18-12-7-13-19-26)28-24(27)25(4,5)29(22-16-10-8-14-20(22)2)23-17-11-9-15-21(23)3;1-17(22(24)27-23(2)15-5-6-16-23)28(20-11-7-18(25-3)8-12-20)21-13-9-19(26-4)10-14-21;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-17,23-26,29-30H,8-9,18-22H2,1-7H3;8-11,14-17H,6-7,12-13,18-19H2,1-5H3;7-14,17H,5-6,15-16H2,1-4H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyBHFSARSFPZBHJO-UHFFFAOYSA-L
XLogP23.07
TPSA393.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002372.76
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium with MolForge

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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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium?
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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium (CID 157348309) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium.
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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium?
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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium is CCC(CC)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccc(C(C)C)cc1)c1ccc(C(C)C)cc1.CCC1(OC(=O)C(C)(C)[S+](c2ccccc2C)c2ccccc2C)CCCCC1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2(C)CCCC2)cc1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium?
The InChIKey is BHFSARSFPZBHJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H49O2S.C26H35O2S.C23H29O4S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-8-35(9-2,33(36)37-34(7)29-19-25-18-26(21-29)22-30(34)20-25)38(31-14-10-27(11-15-31)23(3)4)32-16-12-28(13-17-32)24(5)6;1-6-26(18-12-7-13-19-26)28-24(27)25(4,5)29(22-16-10-8-14-20(22)2)23-17-11-9-15-21(23)3;1-17(22(24)27-23(2)15-5-6-16-23)28(20-11-7-18(25-3)8-12-20)21-13-9-19(26-4)10-14-21;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-17,23-26,29-30H,8-9,18-22H2,1-7H3;8-11,14-17H,6-7,12-13,18-19H2,1-5H3;7-14,17H,5-6,15-16H2,1-4H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2.
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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium has a molecular weight of 2372.76 g/mol, XLogP of 23.07, 32 rotatable bonds, 0 hydrogen bond donors, and 25 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;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium is sourced from PubChem (CID 157348309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).