1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid

C11H7F4I3O5S — CID 138646572

IUPAC1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H7F4I3O5S/c12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)6-3-5(16)4-7(17)8(6)18/h3-4H,1-2H2,(H,20,21,22)
InChIKeyKXVGEWKCBAFSQN-UHFFFAOYSA-N
MW707.94 g/mol
LogP4.16
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid (PubChem CID 138646572) has the molecular formula C11H7F4I3O5S and a molecular weight of 707.94 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
PubChem CID138646572
Molecular FormulaC11H7F4I3O5S
Molecular Weight707.94 g/mol
Exact Mass707.71
IUPAC Name1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H7F4I3O5S/c12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)6-3-5(16)4-7(17)8(6)18/h3-4H,1-2H2,(H,20,21,22)
InChIKeyKXVGEWKCBAFSQN-UHFFFAOYSA-N
XLogP4.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.94
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid (CID 138646572) is 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid?
The InChIKey is KXVGEWKCBAFSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4I3O5S/c12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)6-3-5(16)4-7(17)8(6)18/h3-4H,1-2H2,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid has a molecular weight of 707.94 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 138646572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).