3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

C146H157F23N6O32S10 — CID 160930445

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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (PubChem CID 160930445) has the molecular formula C146H157F23N6O32S10 and a molecular weight of 3265.50 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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

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;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• PubChem CID: 160930445
• Molecular Formula: C146H157F23N6O32S10
• Molecular Weight: 3265.50 g/mol
• Exact Mass: 3262.77
• 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;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• SMILES: CCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCC)CC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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)OCc1ccc2ccccc2c1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C30H36NO4S.C29H34NO4S.C28H30NO4S.C27H30NO4S.C13H10F4O4S.C12H17F6NO5S2.C4HF9O3S.C3H2F4NO4S2/c1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-4-33-28(31)21-30(22-29(32)34-5-2)20-23(3)24-16-18-27(19-17-24)35(25-12-8-6-9-13-25)26-14-10-7-11-15-26;1-2-32-27(30)21-29(26-18-20-33-28(26)31)19-17-22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-3-31-26(29)20-28(21-27(30)32-4-2)19-22-15-17-25(18-16-22)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;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;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/h6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;6-19,23H,4-5,20-22H2,1-3H3;3-16,26H,2,17-21H2,1H3;5-18H,3-4,19-21H2,1-2H3;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);(H,14,15,16);1H2/q4*+1;;;;-1/p-3
• InChIKey: STERIQSDIYBXNR-UHFFFAOYSA-K
• XLogP: 27.56
• TPSA: 523.95 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 59
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3265.50
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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'}

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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (CID 160930445) 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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is CCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCC)CC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CC(=O)OCC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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)OCc1ccc2ccccc2c1.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;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The InChIKey is STERIQSDIYBXNR-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H36NO4S.C29H34NO4S.C28H30NO4S.C27H30NO4S.C13H10F4O4S.C12H17F6NO5S2.C4HF9O3S.C3H2F4NO4S2/c1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-4-33-28(31)21-30(22-29(32)34-5-2)20-23(3)24-16-18-27(19-17-24)35(25-12-8-6-9-13-25)26-14-10-7-11-15-26;1-2-32-27(30)21-29(26-18-20-33-28(26)31)19-17-22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-3-31-26(29)20-28(21-27(30)32-4-2)19-22-15-17-25(18-16-22)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;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;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/h6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;6-19,23H,4-5,20-22H2,1-3H3;3-16,26H,2,17-21H2,1H3;5-18H,3-4,19-21H2,1-2H3;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);(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;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate has a molecular weight of 3265.50 g/mol, XLogP of 27.56, 59 rotatable bonds, 0 hydrogen bond donors, and 36 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-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[1-[bis(2-ethoxy-2-oxoethyl)amino]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;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;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is sourced from PubChem (CID 160930445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).