2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate

C100H130F12O39S6-6 — CID 161134765

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 161134765) has the molecular formula C100H130F12O39S6-6 and a molecular weight of 2376.48 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 161134765
• Molecular Formula: C100H130F12O39S6-6
• Molecular Weight: 2376.48 g/mol
• Exact Mass: 2374.64
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: CC(OC(=O)C(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1cccc2c1OC(C)(C)C2)C(F)(F)S(=O)(=O)[O-].CC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C23H28F2O9S.C17H28F2O5S.C16H22F2O7S.C16H22F2O5S.C15H20F2O6S.C13H16F2O7S/c1-9(23(24,25)35(29,30)31)32-19(26)15-14-5-13-16(15)20(27)33-17(13)18(14)34-21(28)22-6-10-2-11(7-22)4-12(3-10)8-22;1-12(17(18,19)25(21,22)23)24-16(20)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-9(16(17,18)26(20,21)22)25-13(19)14-6-10-4-11(7-14)15(12(5-10)8-14)23-2-3-24-15;1-7(16(17,18)24(20,21)22)23-15(19)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14;1-10(15(16,17)24(18,19)20)21-7-8-22-12-6-4-5-11-9-14(2,3)23-13(11)12;1-4-6-3-7-9(12(17)22-10(4)7)8(6)11(16)21-5(2)13(14,15)23(18,19)20/h9-18H,2-8H2,1H3,(H,29,30,31);12-15H,2-11H2,1H3,(H,21,22,23);9-12H,2-8H2,1H3,(H,20,21,22);7-14H,2-6H2,1H3,(H,20,21,22);4-6,10H,7-9H2,1-3H3,(H,18,19,20);4-10H,3H2,1-2H3,(H,18,19,20)/p-6
• InChIKey: UMQLTPQPIKNWME-UHFFFAOYSA-H
• XLogP: 12.65
• TPSA: 599.75 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2376.48
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate (CID 161134765) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate is CC(OC(=O)C(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1cccc2c1OC(C)(C)C2)C(F)(F)S(=O)(=O)[O-].CC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is UMQLTPQPIKNWME-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H28F2O9S.C17H28F2O5S.C16H22F2O7S.C16H22F2O5S.C15H20F2O6S.C13H16F2O7S/c1-9(23(24,25)35(29,30)31)32-19(26)15-14-5-13-16(15)20(27)33-17(13)18(14)34-21(28)22-6-10-2-11(7-22)4-12(3-10)8-22;1-12(17(18,19)25(21,22)23)24-16(20)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-9(16(17,18)26(20,21)22)25-13(19)14-6-10-4-11(7-14)15(12(5-10)8-14)23-2-3-24-15;1-7(16(17,18)24(20,21)22)23-15(19)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14;1-10(15(16,17)24(18,19)20)21-7-8-22-12-6-4-5-11-9-14(2,3)23-13(11)12;1-4-6-3-7-9(12(17)22-10(4)7)8(6)11(16)21-5(2)13(14,15)23(18,19)20/h9-18H,2-8H2,1H3,(H,29,30,31);12-15H,2-11H2,1H3,(H,21,22,23);9-12H,2-8H2,1H3,(H,20,21,22);7-14H,2-6H2,1H3,(H,20,21,22);4-6,10H,7-9H2,1-3H3,(H,18,19,20);4-10H,3H2,1-2H3,(H,18,19,20)/p-6.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2376.48 g/mol, XLogP of 12.65, 31 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2,2-dicyclohexylacetyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 161134765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).