bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C155H223F13N2O34S11 — CID 159577979

About bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 159577979) has the molecular formula C155H223F13N2O34S11 and a molecular weight of 3258.18 g/mol. Its IUPAC name is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

• Compound Name: bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• PubChem CID: 159577979
• Molecular Formula: C155H223F13N2O34S11
• Molecular Weight: 3258.18 g/mol
• Exact Mass: 3255.25
• IUPAC Name: bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• SMILES: CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CC(C)(C)c1ccc(C(=O)C([S+]2CCC(=O)CC2)C(C)(C)C)cc1.CCC(C(=O)c1ccc(C(C)(C)CC)cc1)[S+]1CCOCC1.CCC(C)c1ccc(C(=O)C(C)[S+]2CCOCC2C)cc1.CCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C1CCC2CCCCC2C1
• InChI: InChI=1S/C23H33F3NO3S2.C21H31O2S.C19H28NO3S.C19H29O2S.C18H27O2S.C13H16F2O6S.2C11H18F2O3S.2C10H14F2O5S/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-20(2,3)16-9-7-15(8-10-16)18(23)19(21(4,5)6)24-13-11-17(22)12-14-24;1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-5-17(22-13-11-21-12-14-22)18(20)15-7-9-16(10-8-15)19(3,4)6-2;1-5-13(2)16-6-8-17(9-7-16)18(19)15(4)21-11-10-20-12-14(21)3;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10;2*11-10(12,18(14,15)16)5-9(13)17-8-4-6-1-2-7(8)3-6/h9-12,17,21H,4-8,13-16H2,1-3H3;7-10,19H,11-14H2,1-6H3;6-9,14-15H,5,10-13H2,1-4H3;7-10,17H,5-6,11-14H2,1-4H3;6-9,13-15H,5,10-12H2,1-4H3;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,14,15,16);2*6-8H,1-5H2,(H,14,15,16)/q5*+1;;;;;/p-5
• InChIKey: MIQMSKZAVCAIQJ-UHFFFAOYSA-I
• XLogP: 29.96
• TPSA: 569.77 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3258.18
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 159577979) is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

What is the SMILES notation for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The canonical SMILES for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CC(C)(C)c1ccc(C(=O)C([S+]2CCC(=O)CC2)C(C)(C)C)cc1.CCC(C(=O)c1ccc(C(C)(C)CC)cc1)[S+]1CCOCC1.CCC(C)c1ccc(C(=O)C(C)[S+]2CCOCC2C)cc1.CCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C1CCC2CCCCC2C1.

What is the InChIKey of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The InChIKey is MIQMSKZAVCAIQJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H33F3NO3S2.C21H31O2S.C19H28NO3S.C19H29O2S.C18H27O2S.C13H16F2O6S.2C11H18F2O3S.2C10H14F2O5S/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-20(2,3)16-9-7-15(8-10-16)18(23)19(21(4,5)6)24-13-11-17(22)12-14-24;1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-5-17(22-13-11-21-12-14-22)18(20)15-7-9-16(10-8-15)19(3,4)6-2;1-5-13(2)16-6-8-17(9-7-16)18(19)15(4)21-11-10-20-12-14(21)3;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10;2*11-10(12,18(14,15)16)5-9(13)17-8-4-6-1-2-7(8)3-6/h9-12,17,21H,4-8,13-16H2,1-3H3;7-10,19H,11-14H2,1-6H3;6-9,14-15H,5,10-13H2,1-4H3;7-10,17H,5-6,11-14H2,1-4H3;6-9,13-15H,5,10-12H2,1-4H3;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,14,15,16);2*6-8H,1-5H2,(H,14,15,16)/q5*+1;;;;;/p-5.

What are the key properties of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 3258.18 g/mol, XLogP of 29.96, 40 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(difluoro)methanesulfonate);bis(3-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate);1-(4-butan-2-ylphenyl)-2-(3-methyl-1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-tert-butylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]thian-1-ium-4-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 159577979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).