4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate

C25H23F2I2O9S- — CID 176755602

About 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate

4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate (PubChem CID 176755602) has the molecular formula C25H23F2I2O9S- and a molecular weight of 791.32 g/mol. Its IUPAC name is 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate
• PubChem CID: 176755602
• Molecular Formula: C25H23F2I2O9S-
• Molecular Weight: 791.32 g/mol
• Exact Mass: 790.91
• IUPAC Name: 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate
• SMILES: CC1(OC(=O)c2ccccc2C(=O)Oc2c(I)cc(I)cc2C(=O)OCCCC(F)(F)S(=O)(=O)[O-])CCCC1
• InChI: InChI=1S/C25H24F2I2O9S/c1-24(9-4-5-10-24)38-23(32)17-8-3-2-7-16(17)22(31)37-20-18(13-15(28)14-19(20)29)21(30)36-12-6-11-25(26,27)39(33,34)35/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,33,34,35)/p-1
• InChIKey: YHDDXKIRMSSQFP-UHFFFAOYSA-M
• XLogP: 5.68
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.32
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate?

The IUPAC name of 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate (CID 176755602) is 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate.

What is the SMILES notation for 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate?

The canonical SMILES for 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate is CC1(OC(=O)c2ccccc2C(=O)Oc2c(I)cc(I)cc2C(=O)OCCCC(F)(F)S(=O)(=O)[O-])CCCC1.

What is the InChIKey of 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate?

The InChIKey is YHDDXKIRMSSQFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24F2I2O9S/c1-24(9-4-5-10-24)38-23(32)17-8-3-2-7-16(17)22(31)37-20-18(13-15(28)14-19(20)29)21(30)36-12-6-11-25(26,27)39(33,34)35/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,33,34,35)/p-1.

What are the key properties of 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate?

4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate has a molecular weight of 791.32 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate is sourced from PubChem (CID 176755602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).