3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid

C22H23F3I2O8S — CID 155243956

About 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 155243956) has the molecular formula C22H23F3I2O8S and a molecular weight of 758.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 155243956
• Molecular Formula: C22H23F3I2O8S
• Molecular Weight: 758.29 g/mol
• Exact Mass: 757.92
• IUPAC Name: 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1CO)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2
• InChI: InChI=1S/C22H23F3I2O8S/c23-22(24,25)16(9-36(31,32)33)34-18(29)20-4-11-1-12(5-20)7-21(6-11,10-20)19(30)35-17-13(8-28)2-14(26)3-15(17)27/h2-3,11-12,16,28H,1,4-10H2,(H,31,32,33)
• InChIKey: ZNJPROXMYTYKIR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.29
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid (CID 155243956) is 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1CO)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.

What is the InChIKey of 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is ZNJPROXMYTYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3I2O8S/c23-22(24,25)16(9-36(31,32)33)34-18(29)20-4-11-1-12(5-20)7-21(6-11,10-20)19(30)35-17-13(8-28)2-14(26)3-15(17)27/h2-3,11-12,16,28H,1,4-10H2,(H,31,32,33).

What are the key properties of 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 758.29 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 155243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).