1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid

C19H16F2INO10S — CID 167652241

About 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid (PubChem CID 167652241) has the molecular formula C19H16F2INO10S and a molecular weight of 615.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 167652241
• Molecular Formula: C19H16F2INO10S
• Molecular Weight: 615.30 g/mol
• Exact Mass: 614.95
• IUPAC Name: 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
• SMILES: CC(OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)OCCOc1ccc(I)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C19H16F2INO10S/c1-11(19(20,21)34(28,29)30)33-18(25)16-10-13(23(26)27)4-7-15(16)17(24)32-9-8-31-14-5-2-12(22)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,28,29,30)
• InChIKey: NZKMBYJTSPWFKU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 159.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.30
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid (CID 167652241) is 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid is CC(OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)OCCOc1ccc(I)cc1)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The InChIKey is NZKMBYJTSPWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2INO10S/c1-11(19(20,21)34(28,29)30)33-18(25)16-10-13(23(26)27)4-7-15(16)17(24)32-9-8-31-14-5-2-12(22)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,28,29,30).

What are the key properties of 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 615.30 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 167652241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).