[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C99H113F10N2O16S7+ — CID 157499862

About [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 157499862) has the molecular formula C99H113F10N2O16S7+ and a molecular weight of 2001.44 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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• PubChem CID: 157499862
• Molecular Formula: C99H113F10N2O16S7+
• Molecular Weight: 2001.44 g/mol
• Exact Mass: 1999.60
• IUPAC Name: [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C18H13S.C18H15S.C15H20F2O7S.C14H20F2O2.C13H19F6N2O6S3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21/h4-5,10-13,17H,1-3,6-9,14-16H2;1-13H;1-15H;9-11H,1-8H2,(H,20,21,22);9-11H,2-8H2,1H3;9-10H,2-8H2,1H3/q3*+1;;;-1/p-1
• InChIKey: BYGWVQGLFXMDJA-UHFFFAOYSA-M
• XLogP: 23.22
• TPSA: 265.09 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.44
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 157499862) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

The InChIKey is BYGWVQGLFXMDJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.C18H13S.C18H15S.C15H20F2O7S.C14H20F2O2.C13H19F6N2O6S3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21/h4-5,10-13,17H,1-3,6-9,14-16H2;1-13H;1-15H;9-11H,1-8H2,(H,20,21,22);9-11H,2-8H2,1H3;9-10H,2-8H2,1H3/q3*+1;;;-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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2001.44 g/mol, XLogP of 23.22, 24 rotatable bonds, 0 hydrogen bond donors, and 16 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-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 157499862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).