2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

C166H208F10O30S5+4 — CID 159783521

About 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (PubChem CID 159783521) has the molecular formula C166H208F10O30S5+4 and a molecular weight of 3033.77 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
• PubChem CID: 159783521
• Molecular Formula: C166H208F10O30S5+4
• Molecular Weight: 3033.77 g/mol
• Exact Mass: 3031.32
• IUPAC Name: 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
• SMILES: CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)[S+]1CCOCC1.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)COCC1CCCCO1.CCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OCCC)c1.CCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)cc1.COc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OC)c1
• InChI: InChI=1S/C32H41O5S.C30H31O3S.C29H35O4S.C28H33O5S.C16H22F2O4.C12H18F4O2.C10H12F2O5S.C9H16F2O2/c1-6-16-35-23-12-14-28(29(22-23)36-17-7-2)37-27-15-13-26(24-10-8-9-11-25(24)27)30(33)31(32(3,4)5)38-20-18-34-19-21-38;1-30(2,3)29(34-18-16-32-17-19-34)28(31)26-14-15-27(25-11-7-6-10-24(25)26)33-23-13-12-21-8-4-5-9-22(21)20-23;1-5-16-32-21-10-12-22(13-11-21)33-26-15-14-25(23-8-6-7-9-24(23)26)27(30)28(29(2,3)4)34-19-17-31-18-20-34;1-28(2,3)27(34-16-14-32-15-17-34)26(29)22-11-13-23(21-9-7-6-8-20(21)22)33-24-12-10-19(30-4)18-25(24)31-5;1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-9(10,11)7-12-6-8-4-2-3-5-13-8/h8-15,22,31H,6-7,16-21H2,1-5H3;4-15,20,29H,16-19H2,1-3H3;6-15,28H,5,16-20H2,1-4H3;6-13,18,27H,14-17H2,1-5H3;10-12H,2-9H2,1H3;9H,2-8H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3/q4*+1
• InChIKey: NHQVNPGCXTXNKE-UHFFFAOYSA-N
• XLogP: 36.51
• TPSA: 347.46 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3033.77
LogP ≤ 5	36.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?

The IUPAC name of 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (CID 159783521) is 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.

What is the SMILES notation for 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?

The canonical SMILES for 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)[S+]1CCOCC1.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)COCC1CCCCO1.CCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OCCC)c1.CCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)cc1.COc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OC)c1.

What is the InChIKey of 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?

The InChIKey is NHQVNPGCXTXNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41O5S.C30H31O3S.C29H35O4S.C28H33O5S.C16H22F2O4.C12H18F4O2.C10H12F2O5S.C9H16F2O2/c1-6-16-35-23-12-14-28(29(22-23)36-17-7-2)37-27-15-13-26(24-10-8-9-11-25(24)27)30(33)31(32(3,4)5)38-20-18-34-19-21-38;1-30(2,3)29(34-18-16-32-17-19-34)28(31)26-14-15-27(25-11-7-6-10-24(25)26)33-23-13-12-21-8-4-5-9-22(21)20-23;1-5-16-32-21-10-12-22(13-11-21)33-26-15-14-25(23-8-6-7-9-24(23)26)27(30)28(29(2,3)4)34-19-17-31-18-20-34;1-28(2,3)27(34-16-14-32-15-17-34)26(29)22-11-13-23(21-9-7-6-8-20(21)22)33-24-12-10-19(30-4)18-25(24)31-5;1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-9(10,11)7-12-6-8-4-2-3-5-13-8/h8-15,22,31H,6-7,16-21H2,1-5H3;4-15,20,29H,16-19H2,1-3H3;6-15,28H,5,16-20H2,1-4H3;6-13,18,27H,14-17H2,1-5H3;10-12H,2-9H2,1H3;9H,2-8H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3/q4*+1;;;;.

What are the key properties of 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?

2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate has a molecular weight of 3033.77 g/mol, XLogP of 36.51, 45 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is sourced from PubChem (CID 159783521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).