bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C97H116F27IN6O25S12 — CID 161341759

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 161341759) has the molecular formula C97H116F27IN6O25S12 and a molecular weight of 2790.67 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

Molecular Properties

• Compound Name: bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• PubChem CID: 161341759
• Molecular Formula: C97H116F27IN6O25S12
• Molecular Weight: 2790.67 g/mol
• Exact Mass: 2788.33
• IUPAC Name: bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• SMILES: CCOC(=O)CN(CCc1ccc(-c2ccc([S+]3CCCC3)cc2)cc1)CC(=O)OCC.CN(C)CCSC(=O)c1ccc([S+]2CCCC2)cc1.CN(C)CCSCCc1ccc([S+](C)C)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]#[N+]CN(C)CCOCc1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C26H34NO4S.C18H20IN2O.C15H22NOS2.C14H24NS2.C12H14F2O6S.C4F10NO4S2.C4HF9O3S.C4H3F6O6S3/c1-3-30-25(28)19-27(20-26(29)31-4-2)16-15-21-7-9-22(10-8-21)23-11-13-24(14-12-23)32-17-5-6-18-32;1-20-15-21(2)12-13-22-14-16-8-10-18(11-9-16)19-17-6-4-3-5-7-17;1-16(2)9-10-18-15(17)13-5-7-14(8-6-13)19-11-3-4-12-19;1-15(2)10-12-16-11-9-13-5-7-14(8-6-13)17(3)4;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h7-14H,3-6,15-20H2,1-2H3;3-11H,12-15H2,2H3;5-8H,3-4,9-12H2,1-2H3;5-8H,9-12H2,1-4H3;6-8H,1-5H2,(H,17,18,19);;(H,14,15,16);1H3/q4*+1;;-1;;-1/p-2
• InChIKey: VMTJZOUUAMUVAO-UHFFFAOYSA-L
• XLogP: 15.34
• TPSA: 438.79 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2790.67
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 161341759) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CCOC(=O)CN(CCc1ccc(-c2ccc([S+]3CCCC3)cc2)cc1)CC(=O)OCC.CN(C)CCSC(=O)c1ccc([S+]2CCCC2)cc1.CN(C)CCSCCc1ccc([S+](C)C)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]#[N+]CN(C)CCOCc1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The InChIKey is VMTJZOUUAMUVAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H34NO4S.C18H20IN2O.C15H22NOS2.C14H24NS2.C12H14F2O6S.C4F10NO4S2.C4HF9O3S.C4H3F6O6S3/c1-3-30-25(28)19-27(20-26(29)31-4-2)16-15-21-7-9-22(10-8-21)23-11-13-24(14-12-23)32-17-5-6-18-32;1-20-15-21(2)12-13-22-14-16-8-10-18(11-9-16)19-17-6-4-3-5-7-17;1-16(2)9-10-18-15(17)13-5-7-14(8-6-13)19-11-3-4-12-19;1-15(2)10-12-16-11-9-13-5-7-14(8-6-13)17(3)4;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h7-14H,3-6,15-20H2,1-2H3;3-11H,12-15H2,2H3;5-8H,3-4,9-12H2,1-2H3;5-8H,9-12H2,1-4H3;6-8H,1-5H2,(H,17,18,19);;(H,14,15,16);1H3/q4*+1;;-1;;-1/p-2.

What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 2790.67 g/mol, XLogP of 15.34, 44 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethylsulfanyl]ethyl]phenyl]-dimethylsulfanium;S-[2-(dimethylamino)ethyl] 4-(thiolan-1-ium-1-yl)benzenecarbothioate;ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[4-[4-(thiolan-1-ium-1-yl)phenyl]phenyl]ethyl]amino]acetate;[4-[2-[isocyanomethyl(methyl)amino]ethoxymethyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 161341759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).