1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one

C43H55F8N2O14S6+ — CID 160799003

About 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one

1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 160799003) has the molecular formula C43H55F8N2O14S6+ and a molecular weight of 1168.30 g/mol. Its IUPAC name is 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 160799003
• Molecular Formula: C43H55F8N2O14S6+
• Molecular Weight: 1168.30 g/mol
• Exact Mass: 1167.18
• IUPAC Name: 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C20H27O2S.C15H19O2S.C5H9F2NO6S2.C3HF6NO4S2/c1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h7-10,15-16H,2-6,11-14H2,1H3;2,4,10,14H,3,5-9H2,1H3;1-4H2,(H,11,12,13);10H/q2*+1;;/p-1
• InChIKey: SCUTXFPHGICFJW-UHFFFAOYSA-M
• XLogP: 5.24
• TPSA: 244.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.30
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 160799003) is 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is SCUTXFPHGICFJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27O2S.C15H19O2S.C5H9F2NO6S2.C3HF6NO4S2/c1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h7-10,15-16H,2-6,11-14H2,1H3;2,4,10,14H,3,5-9H2,1H3;1-4H2,(H,11,12,13);10H/q2*+1;;/p-1.

What are the key properties of 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one?

1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 1168.30 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 160799003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).