2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)

C125H138F8N4O25S11 — CID 161120741

IUPAC2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)[O-].CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(=O)[O-].Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C([O-])C12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C17H18NS.2C17H25O3S.C14H18F2O7S.C4H4F4NO6S2.C3H4F2NO6S2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-18-16-7-3-2-6-14(16)15-12-13(8-9-17(15)18)19-10-4-5-11-19;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-14(16,24(20,21)22)7-23-11(19)13-4-8-1-9(5-13)3-12(2-8,6-13)10(17)18;1-16(12,13)9-17(14,15)4(7,8)3(5,6)2(10)11;1-13(9,10)6-14(11,12)3(4,5)2(7)8/h2*1-15H;2*2-3,6-9,12H,4-5,10-11H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-9H,1-7H2,(H,17,18)(H,20,21,22);1H3,(H,10,11);1H3,(H,7,8)/q6*+1;;2*-1/p-4
InChIKeyUKXKPWURXPPSIH-UHFFFAOYSA-J
MW2601.20 g/mol
LogP20.27
Rot. Bonds30

About 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)

2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) (PubChem CID 161120741) has the molecular formula C125H138F8N4O25S11 and a molecular weight of 2601.20 g/mol. Its IUPAC name is 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)
PubChem CID161120741
Molecular FormulaC125H138F8N4O25S11
Molecular Weight2601.20 g/mol
Exact Mass2598.65
IUPAC Name2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)[O-].CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(=O)[O-].Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C([O-])C12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C17H18NS.2C17H25O3S.C14H18F2O7S.C4H4F4NO6S2.C3H4F2NO6S2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-18-16-7-3-2-6-14(16)15-12-13(8-9-17(15)18)19-10-4-5-11-19;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-14(16,24(20,21)22)7-23-11(19)13-4-8-1-9(5-13)3-12(2-8,6-13)10(17)18;1-16(12,13)9-17(14,15)4(7,8)3(5,6)2(10)11;1-13(9,10)6-14(11,12)3(4,5)2(7)8/h2*1-15H;2*2-3,6-9,12H,4-5,10-11H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-9H,1-7H2,(H,17,18)(H,20,21,22);1H3,(H,10,11);1H3,(H,7,8)/q6*+1;;2*-1/p-4
InChIKeyUKXKPWURXPPSIH-UHFFFAOYSA-J
XLogP20.27
TPSA449.57 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.20
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'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 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid
CID 158475745
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene
CID 160873304
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonic acid;2-(1-adamantylmethoxy)-2-oxoethanesulfonic acid;1-cyclopentyl-9-ethyl-3,6-dimethylthiopyrano[2,3-b]indole;9-ethyl-3-(thiolan-1-ium-1-yl)carbazole;2-(thiolan-1-ium-1-yl)dibenzofuran
CID 161044609

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)?
The IUPAC name of 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) (CID 161120741) is 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)[O-].CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(=O)[O-].Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.Cn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C([O-])C12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)?
The InChIKey is UKXKPWURXPPSIH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H15S.2C17H18NS.2C17H25O3S.C14H18F2O7S.C4H4F4NO6S2.C3H4F2NO6S2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-18-16-7-3-2-6-14(16)15-12-13(8-9-17(15)18)19-10-4-5-11-19;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-14(16,24(20,21)22)7-23-11(19)13-4-8-1-9(5-13)3-12(2-8,6-13)10(17)18;1-16(12,13)9-17(14,15)4(7,8)3(5,6)2(10)11;1-13(9,10)6-14(11,12)3(4,5)2(7)8/h2*1-15H;2*2-3,6-9,12H,4-5,10-11H2,1H3;2*5-8,16H,9-12H2,1-4H3;8-9H,1-7H2,(H,17,18)(H,20,21,22);1H3,(H,10,11);1H3,(H,7,8)/q6*+1;;2*-1/p-4.
What are the key properties of 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)?
2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) has a molecular weight of 2601.20 g/mol, XLogP of 20.27, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 161120741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).