2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one

C123H163F8NO32S8 — CID 161259087

About 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one

2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one (PubChem CID 161259087) has the molecular formula C123H163F8NO32S8 and a molecular weight of 2576.15 g/mol. Its IUPAC name is 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one.

Molecular Properties

• Compound Name: 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one
• PubChem CID: 161259087
• Molecular Formula: C123H163F8NO32S8
• Molecular Weight: 2576.15 g/mol
• Exact Mass: 2573.88
• IUPAC Name: 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one
• SMILES: CC(=O)N1CC[S+](C2CCc3ccccc3C2=O)CC1.CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(CC1=O)C2(C)C.CCC(C(=O)c1cc(C)c(C)c(C)c1)[S+]1CCC(=O)CC1.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1c2ccccc2CCC1[S+]1CCOCC1
• InChI: InChI=1S/C23H37O2S.C18H25O2S.C16H20NO2S.C14H17O2S.C13H18F2O6S.2C13H16F2O6S.C13H18F2O6S/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;1-5-17(21-8-6-16(19)7-9-21)18(20)15-10-12(2)14(4)13(3)11-15;1-12(18)17-8-10-20(11-9-17)15-7-6-13-4-2-3-5-14(13)16(15)19;15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;2*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;1-10(2)11(3)4-5-12(10,6-8(11)16)9(17)21-7-13(14,15)22(18,19)20/h13-16,22H,9-12H2,1-8H3;10-11,17H,5-9H2,1-4H3;2-5,15H,6-11H2,1H3;1-4,13H,5-10H2;8-9,17H,1-7H2,(H,18,19,20);2*7-9H,1-6H2,(H,18,19,20);4-7H2,1-3H3,(H,18,19,20)/q4*+1;;;;/p-4
• InChIKey: VCHWBDIIKUQNQN-UHFFFAOYSA-J
• XLogP: 17.12
• TPSA: 529.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.15
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one?

The IUPAC name of 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one (CID 161259087) is 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one.

What is the SMILES notation for 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one?

The canonical SMILES for 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one is CC(=O)N1CC[S+](C2CCc3ccccc3C2=O)CC1.CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(CC1=O)C2(C)C.CCC(C(=O)c1cc(C)c(C)c(C)c1)[S+]1CCC(=O)CC1.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1c2ccccc2CCC1[S+]1CCOCC1.

What is the InChIKey of 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one?

The InChIKey is VCHWBDIIKUQNQN-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H37O2S.C18H25O2S.C16H20NO2S.C14H17O2S.C13H18F2O6S.2C13H16F2O6S.C13H18F2O6S/c1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;1-5-17(21-8-6-16(19)7-9-21)18(20)15-10-12(2)14(4)13(3)11-15;1-12(18)17-8-10-20(11-9-17)15-7-6-13-4-2-3-5-14(13)16(15)19;15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;2*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;1-10(2)11(3)4-5-12(10,6-8(11)16)9(17)21-7-13(14,15)22(18,19)20/h13-16,22H,9-12H2,1-8H3;10-11,17H,5-9H2,1-4H3;2-5,15H,6-11H2,1H3;1-4,13H,5-10H2;8-9,17H,1-7H2,(H,18,19,20);2*7-9H,1-6H2,(H,18,19,20);4-7H2,1-3H3,(H,18,19,20)/q4*+1;;;;/p-4.

What are the key properties of 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one?

2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one has a molecular weight of 2576.15 g/mol, XLogP of 17.12, 27 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylthiomorpholin-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-[1-oxo-1-(3,4,5-trimethylphenyl)butan-2-yl]thian-1-ium-4-one is sourced from PubChem (CID 161259087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).