tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)

C152H196F22N3O30S13+5 — CID 157384502

About tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) (PubChem CID 157384502) has the molecular formula C152H196F22N3O30S13+5 and a molecular weight of 3380.06 g/mol. Its IUPAC name is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)
• PubChem CID: 157384502
• Molecular Formula: C152H196F22N3O30S13+5
• Molecular Weight: 3380.06 g/mol
• Exact Mass: 3376.99
• IUPAC Name: tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.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
• InChI: InChI=1S/C20H29OS.2C18H15S.2C17H25O2S.2C13H18F2O5S.3C12H17F6NO5S2/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;3*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/h10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;2*5-8,16H,9-12H2,1-4H3;2*8-10H,1-7H2,(H,17,18,19);3*8-9H,1-7H2,(H,22,23,24)/q5*+1
• InChIKey: BLGQJNUWQAXKGV-UHFFFAOYSA-N
• XLogP: 33.22
• TPSA: 506.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3380.06
LogP ≤ 5	33.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?

The IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) (CID 157384502) is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium).

What is the SMILES notation for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?

The canonical SMILES for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?

The InChIKey is BLGQJNUWQAXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29OS.2C18H15S.2C17H25O2S.2C13H18F2O5S.3C12H17F6NO5S2/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;3*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/h10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;2*5-8,16H,9-12H2,1-4H3;2*8-10H,1-7H2,(H,17,18,19);3*8-9H,1-7H2,(H,22,23,24)/q5*+1;;;;;.

What are the key properties of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium)?

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) has a molecular weight of 3380.06 g/mol, XLogP of 33.22, 39 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid);bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(triphenylsulfanium) is sourced from PubChem (CID 157384502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).