4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C23H27F4O12S- — CID 154598383

About 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 154598383) has the molecular formula C23H27F4O12S- and a molecular weight of 603.52 g/mol. Its IUPAC name is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 154598383
• Molecular Formula: C23H27F4O12S-
• Molecular Weight: 603.52 g/mol
• Exact Mass: 603.12
• IUPAC Name: 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCCC1
• InChI: InChI=1S/C23H28F4O12S/c1-2-21(7-3-4-8-21)39-20(31)14-13-15-18(38-19(13)30)17(16(14)37-15)36-12(29)6-5-11(28)35-10-9-22(24,25)23(26,27)40(32,33)34/h13-18H,2-10H2,1H3,(H,32,33,34)/p-1
• InChIKey: FBLWDGIOAUJVOU-UHFFFAOYSA-M
• XLogP: 1.59
• TPSA: 171.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 154598383) is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCCC1.

What is the InChIKey of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is FBLWDGIOAUJVOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F4O12S/c1-2-21(7-3-4-8-21)39-20(31)14-13-15-18(38-19(13)30)17(16(14)37-15)36-12(29)6-5-11(28)35-10-9-22(24,25)23(26,27)40(32,33)34/h13-18H,2-10H2,1H3,(H,32,33,34)/p-1.

What are the key properties of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 603.52 g/mol, XLogP of 1.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 154598383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).