3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)

C128H158F36N13O39S18- — CID 160822040

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C17H25O3S.2C12H16F6N3O8S3.C12H17F6NO5S2.2C11H15F9N3O6S3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;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;2*1-30(24,25)21-31(26,27)10(17,18)9(15,16)11(19,20)32(28,29)23-6-4-22(5-7-23)3-2-8(12,13)14/h2*1-15H;2*5-8,16H,9-12H2,1-4H3;2*8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24);2*2-7H2,1H3/q4*+1;2*-1;;2*-1/p-1
InChIKeySFRCUNJUZJGXKM-UHFFFAOYSA-M
MW3763.86 g/mol
LogP19.85
Rot. Bonds53

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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) (PubChem CID 160822040) has the molecular formula C128H158F36N13O39S18- and a molecular weight of 3763.86 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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium).

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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)
PubChem CID160822040
Molecular FormulaC128H158F36N13O39S18-
Molecular Weight3763.86 g/mol
Exact Mass3760.52
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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C17H25O3S.2C12H16F6N3O8S3.C12H17F6NO5S2.2C11H15F9N3O6S3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;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;2*1-30(24,25)21-31(26,27)10(17,18)9(15,16)11(19,20)32(28,29)23-6-4-22(5-7-23)3-2-8(12,13)14/h2*1-15H;2*5-8,16H,9-12H2,1-4H3;2*8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24);2*2-7H2,1H3/q4*+1;2*-1;;2*-1/p-1
InChIKeySFRCUNJUZJGXKM-UHFFFAOYSA-M
XLogP19.85
TPSA710.24 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds53
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003763.86
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) 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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?
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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) (CID 160822040) 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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium).
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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?
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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)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;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?
The InChIKey is SFRCUNJUZJGXKM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.2C17H25O3S.2C12H16F6N3O8S3.C12H17F6NO5S2.2C11H15F9N3O6S3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;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;2*1-30(24,25)21-31(26,27)10(17,18)9(15,16)11(19,20)32(28,29)23-6-4-22(5-7-23)3-2-8(12,13)14/h2*1-15H;2*5-8,16H,9-12H2,1-4H3;2*8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24);2*2-7H2,1H3/q4*+1;2*-1;;2*-1/p-1.
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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) has a molecular weight of 3763.86 g/mol, XLogP of 19.85, 53 rotatable bonds, 0 hydrogen bond donors, and 43 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([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) is sourced from PubChem (CID 160822040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).