3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium

C120H143F17N4O18S7 — CID 165095918

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium
SMILESCCCN(CCC)CCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)C(F)(F)C(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.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C31H42NOS.C25H28NOS.C23H24NO2S.C16H17F9O5S.C13H18F2O4S.C12H17F6NO5S2/c1-3-24-32(25-4-2)26-14-6-5-7-15-27-33-28-20-22-31(23-21-28)34(29-16-10-8-11-17-29)30-18-12-9-13-19-30;1-4-10-23(11-5-1)28(24-12-6-2-7-13-24)25-16-14-22(15-17-25)27-21-20-26-18-8-3-9-19-26;1-24(2)17-23(25)26-18-19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;17-13(18,15(22,23)16(24,25)31(27,28)29)10(14(19,20)21)30-11(26)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,20(17,18)19)11(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/h8-13,16-23H,3-7,14-15,24-27H2,1-2H3;1-2,4-7,10-17H,3,8-9,18-21H2;3-16H,17-18H2,1-2H3;7-10H,1-6H2,(H,27,28,29);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyXMQQYRJQUTUTTO-UHFFFAOYSA-K
MW2476.91 g/mol
LogP26.85
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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium (PubChem CID 165095918) has the molecular formula C120H143F17N4O18S7 and a molecular weight of 2476.91 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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium.

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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium
PubChem CID165095918
Molecular FormulaC120H143F17N4O18S7
Molecular Weight2476.91 g/mol
Exact Mass2474.82
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium
SMILESCCCN(CCC)CCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)C(F)(F)C(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.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C31H42NOS.C25H28NOS.C23H24NO2S.C16H17F9O5S.C13H18F2O4S.C12H17F6NO5S2/c1-3-24-32(25-4-2)26-14-6-5-7-15-27-33-28-20-22-31(23-21-28)34(29-16-10-8-11-17-29)30-18-12-9-13-19-30;1-4-10-23(11-5-1)28(24-12-6-2-7-13-24)25-16-14-22(15-17-25)27-21-20-26-18-8-3-9-19-26;1-24(2)17-23(25)26-18-19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;17-13(18,15(22,23)16(24,25)31(27,28)29)10(14(19,20)21)30-11(26)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,20(17,18)19)11(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/h8-13,16-23H,3-7,14-15,24-27H2,1-2H3;1-2,4-7,10-17H,3,8-9,18-21H2;3-16H,17-18H2,1-2H3;7-10H,1-6H2,(H,27,28,29);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyXMQQYRJQUTUTTO-UHFFFAOYSA-K
XLogP26.85
TPSA306.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002476.91
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium 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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium?
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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium (CID 165095918) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium.
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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium?
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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium is CCCN(CCC)CCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)C(F)(F)C(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.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1.
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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium?
The InChIKey is XMQQYRJQUTUTTO-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H42NOS.C25H28NOS.C23H24NO2S.C16H17F9O5S.C13H18F2O4S.C12H17F6NO5S2/c1-3-24-32(25-4-2)26-14-6-5-7-15-27-33-28-20-22-31(23-21-28)34(29-16-10-8-11-17-29)30-18-12-9-13-19-30;1-4-10-23(11-5-1)28(24-12-6-2-7-13-24)25-16-14-22(15-17-25)27-21-20-26-18-8-3-9-19-26;1-24(2)17-23(25)26-18-19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;17-13(18,15(22,23)16(24,25)31(27,28)29)10(14(19,20)21)30-11(26)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,20(17,18)19)11(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/h8-13,16-23H,3-7,14-15,24-27H2,1-2H3;1-2,4-7,10-17H,3,8-9,18-21H2;3-16H,17-18H2,1-2H3;7-10H,1-6H2,(H,27,28,29);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q3*+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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium has a molecular weight of 2476.91 g/mol, XLogP of 26.85, 45 rotatable bonds, 0 hydrogen bond donors, and 21 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;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 165095918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).