2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C106H119Cl2F10N5O23S7 — CID 160950782

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC(COC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCN(CCOC)CC(=O)OCC(C)c1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COCCN(COC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C29H34Cl2NO4S.C27H32NO4S.C26H27N2O2S.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-22(21-36-29(33)20-32(16-18-34-2)17-19-35-3)23-4-10-26(11-5-23)37(27-12-6-24(30)7-13-27)28-14-8-25(31)9-15-28;1-30-20-18-28(22-31-2)21-27(29)32-19-17-23-13-15-26(16-14-23)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-21(20-30-26(29)19-28(2)18-17-27)22-13-15-25(16-14-22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h4-15,22H,16-21H2,1-3H3;3-16H,17-22H2,1-2H3;3-16,21H,18-20H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q3*+1;;;-1/p-2
InChIKeySVSPYDSZSMLXHI-UHFFFAOYSA-L
MW2316.48 g/mol
LogP18.91
Rot. Bonds42

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 160950782) has the molecular formula C106H119Cl2F10N5O23S7 and a molecular weight of 2316.48 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID160950782
Molecular FormulaC106H119Cl2F10N5O23S7
Molecular Weight2316.48 g/mol
Exact Mass2313.56
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC(COC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCN(CCOC)CC(=O)OCC(C)c1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COCCN(COC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C29H34Cl2NO4S.C27H32NO4S.C26H27N2O2S.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-22(21-36-29(33)20-32(16-18-34-2)17-19-35-3)23-4-10-26(11-5-23)37(27-12-6-24(30)7-13-27)28-14-8-25(31)9-15-28;1-30-20-18-28(22-31-2)21-27(29)32-19-17-23-13-15-26(16-14-23)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-21(20-30-26(29)19-28(2)18-17-27)22-13-15-25(16-14-22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h4-15,22H,16-21H2,1-3H3;3-16H,17-22H2,1-2H3;3-16,21H,18-20H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q3*+1;;;-1/p-2
InChIKeySVSPYDSZSMLXHI-UHFFFAOYSA-L
XLogP18.91
TPSA389.48 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms153
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.48
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 160950782) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(COC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCN(CCOC)CC(=O)OCC(C)c1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COCCN(COC)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is SVSPYDSZSMLXHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H34Cl2NO4S.C27H32NO4S.C26H27N2O2S.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-22(21-36-29(33)20-32(16-18-34-2)17-19-35-3)23-4-10-26(11-5-23)37(27-12-6-24(30)7-13-27)28-14-8-25(31)9-15-28;1-30-20-18-28(22-31-2)21-27(29)32-19-17-23-13-15-26(16-14-23)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-21(20-30-26(29)19-28(2)18-17-27)22-13-15-25(16-14-22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h4-15,22H,16-21H2,1-3H3;3-16H,17-22H2,1-2H3;3-16,21H,18-20H2,1-2H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q3*+1;;;-1/p-2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 2316.48 g/mol, XLogP of 18.91, 42 rotatable bonds, 0 hydrogen bond donors, and 27 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-[1-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropan-2-yl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[2-methoxyethyl(methoxymethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 160950782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).