1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate

C24H29F4O12S- — CID 154598390

About 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate (PubChem CID 154598390) has the molecular formula C24H29F4O12S- and a molecular weight of 617.54 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate
• PubChem CID: 154598390
• Molecular Formula: C24H29F4O12S-
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.13
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate
• SMILES: CC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCCC1
• InChI: InChI=1S/C24H30F4O12S/c1-11(2)22(7-3-4-8-22)40-21(32)15-14-16-19(39-20(14)31)18(17(15)38-16)37-13(30)6-5-12(29)36-10-9-23(25,26)24(27,28)41(33,34)35/h11,14-19H,3-10H2,1-2H3,(H,33,34,35)/p-1
• InChIKey: QVHNZWSGWTVUCB-UHFFFAOYSA-M
• XLogP: 1.84
• TPSA: 171.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	1.84
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 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate (CID 154598390) is 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate is CC(C)C1(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 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate?

The InChIKey is QVHNZWSGWTVUCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F4O12S/c1-11(2)22(7-3-4-8-22)40-21(32)15-14-16-19(39-20(14)31)18(17(15)38-16)37-13(30)6-5-12(29)36-10-9-23(25,26)24(27,28)41(33,34)35/h11,14-19H,3-10H2,1-2H3,(H,33,34,35)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate?

1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate has a molecular weight of 617.54 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate is sourced from PubChem (CID 154598390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).