1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate

C72H87F6O36S3-3 — CID 159007608

About 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 159007608) has the molecular formula C72H87F6O36S3-3 and a molecular weight of 1738.64 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate
• PubChem CID: 159007608
• Molecular Formula: C72H87F6O36S3-3
• Molecular Weight: 1738.64 g/mol
• Exact Mass: 1737.41
• IUPAC Name: 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate
• SMILES: CC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC2CCC1C2.CC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C)CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC2CCC1C2
• InChI: InChI=1S/C25H32F2O12S.C24H30F2O12S.C23H28F2O12S/c1-10(2)24(9-12-4-5-13(24)8-12)39-23(31)17-16-18-21(38-22(16)30)20(19(17)37-18)36-15(29)7-6-14(28)35-11(3)25(26,27)40(32,33)34;1-3-23(9-11-4-5-12(23)8-11)38-22(30)16-15-17-20(37-21(15)29)19(18(16)36-17)35-14(28)7-6-13(27)34-10(2)24(25,26)39(31,32)33;1-9(23(24,25)38(30,31)32)33-12(26)5-6-13(27)34-18-17-15(14-16(35-17)19(18)36-20(14)28)21(29)37-22(2)8-10-3-4-11(22)7-10/h10-13,16-21H,4-9H2,1-3H3,(H,32,33,34);10-12,15-20H,3-9H2,1-2H3,(H,31,32,33);9-11,14-19H,3-8H2,1-2H3,(H,30,31,32)/p-3
• InChIKey: JSCOFGAPBYPOMO-UHFFFAOYSA-K
• XLogP: 3.45
• TPSA: 514.89 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1738.64
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate (CID 159007608) is 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate is CC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC2CCC1C2.CC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C)CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC2CCC1C2.

What is the InChIKey of 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The InChIKey is JSCOFGAPBYPOMO-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H32F2O12S.C24H30F2O12S.C23H28F2O12S/c1-10(2)24(9-12-4-5-13(24)8-12)39-23(31)17-16-18-21(38-22(16)30)20(19(17)37-18)36-15(29)7-6-14(28)35-11(3)25(26,27)40(32,33)34;1-3-23(9-11-4-5-12(23)8-11)38-22(30)16-15-17-20(37-21(15)29)19(18(16)36-17)35-14(28)7-6-13(27)34-10(2)24(25,26)39(31,32)33;1-9(23(24,25)38(30,31)32)33-12(26)5-6-13(27)34-18-17-15(14-16(35-17)19(18)36-20(14)28)21(29)37-22(2)8-10-3-4-11(22)7-10/h10-13,16-21H,4-9H2,1-3H3,(H,32,33,34);10-12,15-20H,3-9H2,1-2H3,(H,31,32,33);9-11,14-19H,3-8H2,1-2H3,(H,30,31,32)/p-3.

What are the key properties of 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 1738.64 g/mol, XLogP of 3.45, 29 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[[9-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-oxo-4-[[5-oxo-9-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxypropane-1-sulfonate;2-[4-[[9-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 159007608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).