sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)

C87H91ClF15N2NaO19S8 — CID 160868620

IUPACsodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)
SMILESCC(CO)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C28H32NO2S.C23H22ClO2S.C21H21OS.C12H17F6NO5S2.3CHF3O3S.Na/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-17(16-22)18-12-14-21(15-13-18)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20;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;3*2-1(3,4)8(5,6)7;/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2-15,18H,16-17H2,1H3;2-15,17,22H,16H2,1H3;8-9H,1-7H2,(H,22,23,24);3*(H,5,6,7);/q3*+1;;;;;+1/p-4
InChIKeyCUQDBOYXYJPLKX-UHFFFAOYSA-J
MW2068.63 g/mol
LogP15.81
Rot. Bonds25

About sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)

sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) (PubChem CID 160868620) has the molecular formula C87H91ClF15N2NaO19S8 and a molecular weight of 2068.63 g/mol. Its IUPAC name is sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namesodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)
PubChem CID160868620
Molecular FormulaC87H91ClF15N2NaO19S8
Molecular Weight2068.63 g/mol
Exact Mass2066.33
IUPAC Namesodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)
SMILESCC(CO)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C28H32NO2S.C23H22ClO2S.C21H21OS.C12H17F6NO5S2.3CHF3O3S.Na/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-17(16-22)18-12-14-21(15-13-18)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20;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;3*2-1(3,4)8(5,6)7;/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2-15,18H,16-17H2,1H3;2-15,17,22H,16H2,1H3;8-9H,1-7H2,(H,22,23,24);3*(H,5,6,7);/q3*+1;;;;;+1/p-4
InChIKeyCUQDBOYXYJPLKX-UHFFFAOYSA-J
XLogP15.81
TPSA342.25 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.63
LogP ≤ 515.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)?
The IUPAC name of sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) (CID 160868620) is sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate).
What is the SMILES notation for sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)?
The canonical SMILES for sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) is CC(CO)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CCl)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)?
The InChIKey is CUQDBOYXYJPLKX-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32NO2S.C23H22ClO2S.C21H21OS.C12H17F6NO5S2.3CHF3O3S.Na/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-18(17-26-23(25)16-24)19-12-14-22(15-13-19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-17(16-22)18-12-14-21(15-13-18)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20;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;3*2-1(3,4)8(5,6)7;/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;2-15,18H,16-17H2,1H3;2-15,17,22H,16H2,1H3;8-9H,1-7H2,(H,22,23,24);3*(H,5,6,7);/q3*+1;;;;;+1/p-4.
What are the key properties of sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate)?
sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) has a molecular weight of 2068.63 g/mol, XLogP of 15.81, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1-(2-chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-(1-hydroxypropan-2-yl)phenyl]-diphenylsulfanium;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 160868620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).