3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)

C149H164F8NO19S9+ — CID 158794032

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium) (PubChem CID 158794032) has the molecular formula C149H164F8NO19S9+ and a molecular weight of 2713.53 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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium).

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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)
• PubChem CID: 158794032
• Molecular Formula: C149H164F8NO19S9+
• Molecular Weight: 2713.53 g/mol
• Exact Mass: 2710.93
• 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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)
• SMILES: COc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C24H36O3S.C21H21O3S.3C18H15S.C14H12F2O5S.C12H17F6NO5S2/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11;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/h2*16-20H,1-15H2,(H,25,26,27);3-14,22H,15H2,1-2H3;3*1-15H;1-7H,8-9H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24)/q;;4*+1;;/p-3
• InChIKey: ISQHXBLWBUJSIY-UHFFFAOYSA-K
• XLogP: 36.71
• TPSA: 328.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.53
LogP ≤ 5	36.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium) (CID 158794032) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium) is COc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)?

The InChIKey is ISQHXBLWBUJSIY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H36O3S.C21H21O3S.3C18H15S.C14H12F2O5S.C12H17F6NO5S2/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11;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/h2*16-20H,1-15H2,(H,25,26,27);3-14,22H,15H2,1-2H3;3*1-15H;1-7H,8-9H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24)/q;;4*+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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium)?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium) has a molecular weight of 2713.53 g/mol, XLogP of 36.71, 33 rotatable bonds, 2 hydrogen bond donors, and 18 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;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonic acid;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium) is sourced from PubChem (CID 158794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).