2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium

C149H169F17N2O22S12+2 — CID 157173855

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium (PubChem CID 157173855) has the molecular formula C149H169F17N2O22S12+2 and a molecular weight of 3047.75 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium
• PubChem CID: 157173855
• Molecular Formula: C149H169F17N2O22S12+2
• Molecular Weight: 3047.75 g/mol
• Exact Mass: 3044.85
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium
• SMILES: CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H38.C21H21S.C19H17OS.C19H17S.C18H25O4S.C18H15S.C13H18F2O5S.C9H13F6NO2S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;2-15H,1H3;2-15H,1H3;4-5,12,17H,6-11H2,1-3H3;1-15H;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3;1-2H3;/q;5*+1;;;2*-1/p-1
• InChIKey: ANTZJFNBXWPYPS-UHFFFAOYSA-M
• XLogP: 36.09
• TPSA: 359.67 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3047.75
LogP ≤ 5	36.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium (CID 157173855) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium is CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium?

The InChIKey is ANTZJFNBXWPYPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38.C21H21S.C19H17OS.C19H17S.C18H25O4S.C18H15S.C13H18F2O5S.C9H13F6NO2S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;2-15H,1H3;2-15H,1H3;4-5,12,17H,6-11H2,1-3H3;1-15H;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3;1-2H3;/q;5*+1;;;2*-1/p-1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium has a molecular weight of 3047.75 g/mol, XLogP of 36.09, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,3,5-tricyclohexyl-2-methylbenzene;triphenylsulfanium;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157173855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).