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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

C104H115F19N4O16S7 — CID 158388782

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
SMILESCCC(COC)N(CCOC)Cc1ccccc1[S+](c1ccccc1)c1ccccc1.CN(C)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.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
InChIInChI=1S/C27H34NO2S.C25H30NOS.C23H26NOS.C13H10F4O4S.C12H17F6NO5S2.C4HF9O3S/c1-4-24(22-30-3)28(19-20-29-2)21-23-13-11-12-18-27(23)31(25-14-7-5-8-15-25)26-16-9-6-10-17-26;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-24(2)18-9-19-25-20-14-16-23(17-15-20)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22;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/h5-18,24H,4,19-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-8,10-17H,9,18-19H2,1-2H3;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3
InChIKeyGWRMPOUAAVMDBF-UHFFFAOYSA-K
MW2262.51 g/mol
LogP23.74
Rot. Bonds41

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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (PubChem CID 158388782) has the molecular formula C104H115F19N4O16S7 and a molecular weight of 2262.51 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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

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-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
PubChem CID158388782
Molecular FormulaC104H115F19N4O16S7
Molecular Weight2262.51 g/mol
Exact Mass2260.60
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-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
SMILESCCC(COC)N(CCOC)Cc1ccccc1[S+](c1ccccc1)c1ccccc1.CN(C)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.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
InChIInChI=1S/C27H34NO2S.C25H30NOS.C23H26NOS.C13H10F4O4S.C12H17F6NO5S2.C4HF9O3S/c1-4-24(22-30-3)28(19-20-29-2)21-23-13-11-12-18-27(23)31(25-14-7-5-8-15-25)26-16-9-6-10-17-26;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-24(2)18-9-19-25-20-14-16-23(17-15-20)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22;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/h5-18,24H,4,19-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-8,10-17H,9,18-19H2,1-2H3;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3
InChIKeyGWRMPOUAAVMDBF-UHFFFAOYSA-K
XLogP23.74
TPSA264.85 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.51
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate 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-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (CID 158388782) 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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is CCC(COC)N(CCOC)Cc1ccccc1[S+](c1ccccc1)c1ccccc1.CN(C)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.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.
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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?
The InChIKey is GWRMPOUAAVMDBF-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H34NO2S.C25H30NOS.C23H26NOS.C13H10F4O4S.C12H17F6NO5S2.C4HF9O3S/c1-4-24(22-30-3)28(19-20-29-2)21-23-13-11-12-18-27(23)31(25-14-7-5-8-15-25)26-16-9-6-10-17-26;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-24(2)18-9-19-25-20-14-16-23(17-15-20)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22;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/h5-18,24H,4,19-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-8,10-17H,9,18-19H2,1-2H3;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/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-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate has a molecular weight of 2262.51 g/mol, XLogP of 23.74, 41 rotatable bonds, 0 hydrogen bond donors, and 19 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-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is sourced from PubChem (CID 158388782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).