2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium

C106H117F16N5O20S7 — CID 161176811

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C1CC2CCC1C2
InChIInChI=1S/C31H38NO5S.C27H31N2S.C23H24NO2S.C12H14F2O6S.C9H12F4O3S.C4F10NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h9-20H,5-8,21-23H2,1-4H3;5-8,11-18,23H,9-10,20H2,1-4H3;3-16H,17-18H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyURXOKYPBDHULBY-UHFFFAOYSA-L
MW2309.55 g/mol
LogP21.48
Rot. Bonds39

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 161176811) has the molecular formula C106H117F16N5O20S7 and a molecular weight of 2309.55 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID161176811
Molecular FormulaC106H117F16N5O20S7
Molecular Weight2309.55 g/mol
Exact Mass2307.61
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C1CC2CCC1C2
InChIInChI=1S/C31H38NO5S.C27H31N2S.C23H24NO2S.C12H14F2O6S.C9H12F4O3S.C4F10NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h9-20H,5-8,21-23H2,1-4H3;5-8,11-18,23H,9-10,20H2,1-4H3;3-16H,17-18H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyURXOKYPBDHULBY-UHFFFAOYSA-L
XLogP21.48
TPSA361.79 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002309.55
LogP ≤ 521.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 158281838

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium (CID 161176811) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CN(C)CCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is URXOKYPBDHULBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H38NO5S.C27H31N2S.C23H24NO2S.C12H14F2O6S.C9H12F4O3S.C4F10NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h9-20H,5-8,21-23H2,1-4H3;5-8,11-18,23H,9-10,20H2,1-4H3;3-16H,17-18H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);/q3*+1;;;-1/p-2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 2309.55 g/mol, XLogP of 21.48, 39 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161176811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).