2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C17H14F5I4NO6S — CID 164728064

About 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 164728064) has the molecular formula C17H14F5I4NO6S and a molecular weight of 962.97 g/mol. Its IUPAC name is 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• PubChem CID: 164728064
• Molecular Formula: C17H14F5I4NO6S
• Molecular Weight: 962.97 g/mol
• Exact Mass: 962.66
• IUPAC Name: 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• SMILES: O=C(NC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1
• InChI: InChI=1S/C17H14F5I4NO6S/c18-16(19,20)15(17(21,22)34(30,31)32)27-13(28)7-8(10(24)12(26)11(25)9(7)23)14(29)33-6-4-2-1-3-5-6/h6,15H,1-5H2,(H,27,28)(H,30,31,32)
• InChIKey: CFFWFHBCLQNJKK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The IUPAC name of 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 164728064) is 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(NC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1.

What is the InChIKey of 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The InChIKey is CFFWFHBCLQNJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5I4NO6S/c18-16(19,20)15(17(21,22)34(30,31)32)27-13(28)7-8(10(24)12(26)11(25)9(7)23)14(29)33-6-4-2-1-3-5-6/h6,15H,1-5H2,(H,27,28)(H,30,31,32).

What are the key properties of 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 962.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 164728064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).