bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C118H118F30N6O25S13 — CID 158888706

IUPACbis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESCCOC(=O)CN(C)CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCCC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=S)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.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)OCc1ccc2ccccc2c1
InChIInChI=1S/C24H26NOS.C23H32NO3S.C23H24NO2S.C23H24NOS2.C13H10F4O4S.2C4F10NO4S2.C4H3F6O6S3/c1-25(2)19-9-14-24(26)20-15-17-23(18-16-20)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-3-27-23(25)18-24(2)13-15-26-14-12-19-10-11-22(28-16-6-7-17-28)21-9-5-4-8-20(19)21;1-24(2)17-18-26-23(25)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-24(2)17-18-25-23(26)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h3-8,10-13,15-18H,9,14,19H2,1-2H3;4-5,8-11H,3,6-7,12-18H2,1-2H3;2*3-16H,17-18H2,1-2H3;1-7H,8H2,(H,18,19,20);;;1H3/q4*+1;;3*-1/p-1
InChIKeyJDYIXYVKGITABP-UHFFFAOYSA-M
MW3007.07 g/mol
LogP26.60
Rot. Bonds48

About bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 158888706) has the molecular formula C118H118F30N6O25S13 and a molecular weight of 3007.07 g/mol. Its IUPAC name is bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

Molecular Properties

Compound Namebis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
PubChem CID158888706
Molecular FormulaC118H118F30N6O25S13
Molecular Weight3007.07 g/mol
Exact Mass3004.40
IUPAC Namebis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESCCOC(=O)CN(C)CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCCC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=S)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.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)OCc1ccc2ccccc2c1
InChIInChI=1S/C24H26NOS.C23H32NO3S.C23H24NO2S.C23H24NOS2.C13H10F4O4S.2C4F10NO4S2.C4H3F6O6S3/c1-25(2)19-9-14-24(26)20-15-17-23(18-16-20)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-3-27-23(25)18-24(2)13-15-26-14-12-19-10-11-22(28-16-6-7-17-28)21-9-5-4-8-20(19)21;1-24(2)17-18-26-23(25)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-24(2)17-18-25-23(26)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h3-8,10-13,15-18H,9,14,19H2,1-2H3;4-5,8-11H,3,6-7,12-18H2,1-2H3;2*3-16H,17-18H2,1-2H3;1-7H,8H2,(H,18,19,20);;;1H3/q4*+1;;3*-1/p-1
InChIKeyJDYIXYVKGITABP-UHFFFAOYSA-M
XLogP26.60
TPSA434.70 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms192
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003007.07
LogP ≤ 526.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The IUPAC name of bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 158888706) is bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.
What is the SMILES notation for bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The canonical SMILES for bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CCOC(=O)CN(C)CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCCC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=S)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.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)OCc1ccc2ccccc2c1.
What is the InChIKey of bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The InChIKey is JDYIXYVKGITABP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26NOS.C23H32NO3S.C23H24NO2S.C23H24NOS2.C13H10F4O4S.2C4F10NO4S2.C4H3F6O6S3/c1-25(2)19-9-14-24(26)20-15-17-23(18-16-20)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-3-27-23(25)18-24(2)13-15-26-14-12-19-10-11-22(28-16-6-7-17-28)21-9-5-4-8-20(19)21;1-24(2)17-18-26-23(25)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-24(2)17-18-25-23(26)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h3-8,10-13,15-18H,9,14,19H2,1-2H3;4-5,8-11H,3,6-7,12-18H2,1-2H3;2*3-16H,17-18H2,1-2H3;1-7H,8H2,(H,18,19,20);;;1H3/q4*+1;;3*-1/p-1.
What are the key properties of bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 3007.07 g/mol, XLogP of 26.60, 48 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide);[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 158888706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).