tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one

C124H172F14N2O35S12 — CID 161212595

About tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one

tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 161212595) has the molecular formula C124H172F14N2O35S12 and a molecular weight of 2901.49 g/mol. Its IUPAC name is tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 161212595
• Molecular Formula: C124H172F14N2O35S12
• Molecular Weight: 2901.49 g/mol
• Exact Mass: 2898.82
• IUPAC Name: tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C=CCCC1[S+]1CCOCC1.O=C1CCCCC1[S+]1CCOCC1.O=C1c2ccc(C3CCCCC3)cc2CCC1[S+]1CCOCC1.O=C1c2ccccc2CCC1[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C20H27O2S.C17H25O2S.C14H17O2S.3C13H18F2O5S.C10H17O2S.C10H15O2S.C8H11F6NO5S2.C6H11F2NO5S2/c21-20-18-8-6-16(15-4-2-1-3-5-15)14-17(18)7-9-19(20)23-12-10-22-11-13-23;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;3*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9/h6,8,14-15,19H,1-5,7,9-13H2;5-8,16H,9-12H2,1-4H3;1-4,13H,5-10H2;3*8-10H,1-7H2,(H,17,18,19);10H,1-8H2;1,3,10H,2,4-8H2;1-5H2,(H,18,19,20);1-5H2,(H,12,13,14)/q3*+1;;;;2*+1;;/p-5
• InChIKey: UWKXYLAPZOLMTF-UHFFFAOYSA-I
• XLogP: 17.74
• TPSA: 571.16 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2901.49
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 161212595) is tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C=CCCC1[S+]1CCOCC1.O=C1CCCCC1[S+]1CCOCC1.O=C1c2ccc(C3CCCCC3)cc2CCC1[S+]1CCOCC1.O=C1c2ccccc2CCC1[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1.

What is the InChIKey of tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is UWKXYLAPZOLMTF-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H27O2S.C17H25O2S.C14H17O2S.3C13H18F2O5S.C10H17O2S.C10H15O2S.C8H11F6NO5S2.C6H11F2NO5S2/c21-20-18-8-6-16(15-4-2-1-3-5-15)14-17(18)7-9-19(20)23-12-10-22-11-13-23;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;3*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9/h6,8,14-15,19H,1-5,7,9-13H2;5-8,16H,9-12H2,1-4H3;1-4,13H,5-10H2;3*8-10H,1-7H2,(H,17,18,19);10H,1-8H2;1,3,10H,2,4-8H2;1-5H2,(H,18,19,20);1-5H2,(H,12,13,14)/q3*+1;;;;2*+1;;/p-5.

What are the key properties of tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 2901.49 g/mol, XLogP of 17.74, 28 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);6-cyclohexyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-(1,4-oxathian-4-ium-4-yl)cyclohexan-1-one;6-(1,4-oxathian-4-ium-4-yl)cyclohex-2-en-1-one;2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 161212595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).