1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid

C10H6F5IO6S — CID 129070798

IUPAC1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1
InChIInChI=1S/C10H6F5IO6S/c11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-2-5(16)6(17)3-4/h1-3,8,17H,(H,19,20,21)
InChIKeyQGEACCVVBWZXFR-UHFFFAOYSA-N
MW476.11 g/mol
LogP2.57
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 129070798) has the molecular formula C10H6F5IO6S and a molecular weight of 476.11 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
PubChem CID129070798
Molecular FormulaC10H6F5IO6S
Molecular Weight476.11 g/mol
Exact Mass475.88
IUPAC Name1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1
InChIInChI=1S/C10H6F5IO6S/c11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-2-5(16)6(17)3-4/h1-3,8,17H,(H,19,20,21)
InChIKeyQGEACCVVBWZXFR-UHFFFAOYSA-N
XLogP2.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid (CID 129070798) is 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is QGEACCVVBWZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5IO6S/c11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-2-5(16)6(17)3-4/h1-3,8,17H,(H,19,20,21).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 476.11 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).