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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C145H177Cl2F25N6O24S10 — CID 157200513

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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 157200513) has the molecular formula C145H177Cl2F25N6O24S10 and a molecular weight of 3254.55 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 157200513
• Molecular Formula: C145H177Cl2F25N6O24S10
• Molecular Weight: 3254.55 g/mol
• Exact Mass: 3250.90
• 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC(COCCN(C)C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CN(C)CCCOCc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.COCCN(CCCOCCc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)CCOC.COCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.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
• InChI: InChI=1S/C33H46NOS.C31H40NO4S.C29H36Cl2NO3S.C24H26F2NOS.C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-25(24-35-23-22-34(8)9)26-10-16-29(17-11-26)36(30-18-12-27(13-19-30)32(2,3)4)31-20-14-28(15-21-31)33(5,6)7;1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4;1-33-22-18-32(19-23-34-2)17-3-20-35-21-16-24-4-10-27(11-5-24)36(28-12-6-25(30)7-13-28)29-14-8-26(31)9-15-29;1-27(2)16-3-17-28-18-19-4-10-22(11-5-19)29(23-12-6-20(25)7-13-23)24-14-8-21(26)9-15-24;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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h10-21,25H,22-24H2,1-9H3;7-18H,5-6,19-24H2,1-4H3;4-15H,3,16-23H2,1-2H3;4-15H,3,16-18H2,1-2H3;8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3
• InChIKey: AQSZAXNNFMLTSQ-UHFFFAOYSA-K
• XLogP: 32.30
• TPSA: 395.23 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 60
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3254.55
LogP ≤ 5	32.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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'}

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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 157200513) 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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(COCCN(C)C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CN(C)CCCOCc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.COCCN(CCCOCCc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)CCOC.COCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is AQSZAXNNFMLTSQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H46NOS.C31H40NO4S.C29H36Cl2NO3S.C24H26F2NOS.C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-25(24-35-23-22-34(8)9)26-10-16-29(17-11-26)36(30-18-12-27(13-19-30)32(2,3)4)31-20-14-28(15-21-31)33(5,6)7;1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4;1-33-22-18-32(19-23-34-2)17-3-20-35-21-16-24-4-10-27(11-5-24)36(28-12-6-25(30)7-13-28)29-14-8-26(31)9-15-29;1-27(2)16-3-17-28-18-19-4-10-22(11-5-19)29(23-12-6-20(25)7-13-23)24-14-8-21(26)9-15-24;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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h10-21,25H,22-24H2,1-9H3;7-18H,5-6,19-24H2,1-4H3;4-15H,3,16-23H2,1-2H3;4-15H,3,16-18H2,1-2H3;8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3254.55 g/mol, XLogP of 32.30, 60 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-bis(4-fluorophenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 157200513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).