3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium

C66H74F12N5O13S7+ — CID 158476041

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26NS.C18H15S.C12H16F6N3O8S3.C12H17F6NO5S2/c1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H;8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24)/q2*+1;-1;
InChIKeyHGYFJQPOGRLADF-UHFFFAOYSA-N
MW1597.78 g/mol
LogP12.82
Rot. Bonds21

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium (PubChem CID 158476041) has the molecular formula C66H74F12N5O13S7+ and a molecular weight of 1597.78 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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
PubChem CID158476041
Molecular FormulaC66H74F12N5O13S7+
Molecular Weight1597.78 g/mol
Exact Mass1596.31
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26NS.C18H15S.C12H16F6N3O8S3.C12H17F6NO5S2/c1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H;8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24)/q2*+1;-1;
InChIKeyHGYFJQPOGRLADF-UHFFFAOYSA-N
XLogP12.82
TPSA244.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.78
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium with MolForge

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Related Compounds

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-tetrafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 157892060
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)
CID 159449996
tris(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-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
CID 161333980
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium
CID 161839929
tetrakis(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-methoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[2-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[1-methoxybutan-2-yl(2-methoxyethyl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[1-methoxybutan-2-yl(propyl)amino]methyl]phenyl]-diphenylsulfanium
CID 161978848
[Difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[3-[1-[2-methyl-3,5-di(propan-2-yl)phenyl]ethyl]phenyl]-diphenylsulfanium;1,2,4-trimethylbenzene;tetrakis(triphenylsulfanium)
CID 163412004

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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium (CID 158476041) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium is CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
The InChIKey is HGYFJQPOGRLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NS.C18H15S.C12H16F6N3O8S3.C12H17F6NO5S2/c1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H;8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24)/q2*+1;-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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium has a molecular weight of 1597.78 g/mol, XLogP of 12.82, 21 rotatable bonds, 1 hydrogen bond donors, and 14 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-sulfonic acid;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium is sourced from PubChem (CID 158476041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).