2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C131H182F22N4O35S14 — CID 160550810

IUPAC2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(OC2CCCCC2)cc1)[S+]1CCOCC1.COc1cc(C)cc(OC)c1C(=O)C(C)[S+]1CCOCC1.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C(C)(C)C)c1C.Cc1ccc(C)c(C(=O)C(C)[S+]2CCSCC2)c1.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H35O2S.C20H29O3S.C19H29O3S.C16H23O4S.C15H21OS2.C13H19F2NO4S.C13H18F2O5S.C8H11F6NO5S2.C3F6NO4S2.C2F6NO4S2/c1-15-13-17(14-18(16(15)2)21(3,4)5)19(23)20(22(6,7)8)25-11-9-24-10-12-25;1-2-19(24-14-12-22-13-15-24)20(21)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17;1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5;1-11-9-13(18-3)15(14(10-11)19-4)16(17)12(2)21-7-5-20-6-8-21;1-11-4-5-12(2)14(10-11)15(16)13(3)18-8-6-17-7-9-18;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,20H,9-12H2,1-8H3;8-11,17,19H,2-7,12-15H2,1H3;6-9,14,18H,10-13H2,1-5H3;9-10,12H,5-8H2,1-4H3;4-5,10,13H,6-9H2,1-3H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);7-11H,1-6H2,(H,17,18,19);1-5H2,(H,18,19,20);;/q5*+1;;;;2*-1/p-3
InChIKeyQYAUSWPOQQENEP-UHFFFAOYSA-K
MW3239.78 g/mol
LogP24.47
Rot. Bonds37

About 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 160550810) has the molecular formula C131H182F22N4O35S14 and a molecular weight of 3239.78 g/mol. Its IUPAC name is 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID160550810
Molecular FormulaC131H182F22N4O35S14
Molecular Weight3239.78 g/mol
Exact Mass3236.83
IUPAC Name2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(OC2CCCCC2)cc1)[S+]1CCOCC1.COc1cc(C)cc(OC)c1C(=O)C(C)[S+]1CCOCC1.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C(C)(C)C)c1C.Cc1ccc(C)c(C(=O)C(C)[S+]2CCSCC2)c1.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H35O2S.C20H29O3S.C19H29O3S.C16H23O4S.C15H21OS2.C13H19F2NO4S.C13H18F2O5S.C8H11F6NO5S2.C3F6NO4S2.C2F6NO4S2/c1-15-13-17(14-18(16(15)2)21(3,4)5)19(23)20(22(6,7)8)25-11-9-24-10-12-25;1-2-19(24-14-12-22-13-15-24)20(21)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17;1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5;1-11-9-13(18-3)15(14(10-11)19-4)16(17)12(2)21-7-5-20-6-8-21;1-11-4-5-12(2)14(10-11)15(16)13(3)18-8-6-17-7-9-18;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,20H,9-12H2,1-8H3;8-11,17,19H,2-7,12-15H2,1H3;6-9,14,18H,10-13H2,1-5H3;9-10,12H,5-8H2,1-4H3;4-5,10,13H,6-9H2,1-3H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);7-11H,1-6H2,(H,17,18,19);1-5H2,(H,18,19,20);;/q5*+1;;;;2*-1/p-3
InChIKeyQYAUSWPOQQENEP-UHFFFAOYSA-K
XLogP24.47
TPSA588.33 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms206
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003239.78
LogP ≤ 524.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

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-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 160550810) is 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)C(C(=O)c1ccc(OC(C)(C)C)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(OC2CCCCC2)cc1)[S+]1CCOCC1.COc1cc(C)cc(OC)c1C(=O)C(C)[S+]1CCOCC1.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C(C)(C)C)c1C.Cc1ccc(C)c(C(=O)C(C)[S+]2CCSCC2)c1.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is QYAUSWPOQQENEP-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H35O2S.C20H29O3S.C19H29O3S.C16H23O4S.C15H21OS2.C13H19F2NO4S.C13H18F2O5S.C8H11F6NO5S2.C3F6NO4S2.C2F6NO4S2/c1-15-13-17(14-18(16(15)2)21(3,4)5)19(23)20(22(6,7)8)25-11-9-24-10-12-25;1-2-19(24-14-12-22-13-15-24)20(21)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17;1-14(2)18(23-12-10-21-11-13-23)17(20)15-6-8-16(9-7-15)22-19(3,4)5;1-11-9-13(18-3)15(14(10-11)19-4)16(17)12(2)21-7-5-20-6-8-21;1-11-4-5-12(2)14(10-11)15(16)13(3)18-8-6-17-7-9-18;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,20H,9-12H2,1-8H3;8-11,17,19H,2-7,12-15H2,1H3;6-9,14,18H,10-13H2,1-5H3;9-10,12H,5-8H2,1-4H3;4-5,10,13H,6-9H2,1-3H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);7-11H,1-6H2,(H,17,18,19);1-5H2,(H,18,19,20);;/q5*+1;;;;2*-1/p-3.
What are the key properties of 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 3239.78 g/mol, XLogP of 24.47, 37 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate;1-(2,6-dimethoxy-4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(2,5-dimethylphenyl)-2-(1,4-dithian-1-ium-1-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 160550810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).