(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate

C7H4F3IO4S — CID 86221831

IUPAC(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(O)c1I)C(F)(F)F
InChIInChI=1S/C7H4F3IO4S/c8-7(9,10)16(13,14)15-5-3-1-2-4(12)6(5)11/h1-3,12H
InChIKeyZEMRDPGQAJWKIH-UHFFFAOYSA-N
MW368.07 g/mol
LogP2.23
Rot. Bonds2

About (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate

(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate (PubChem CID 86221831) has the molecular formula C7H4F3IO4S and a molecular weight of 368.07 g/mol. Its IUPAC name is (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
PubChem CID86221831
Molecular FormulaC7H4F3IO4S
Molecular Weight368.07 g/mol
Exact Mass367.88
IUPAC Name(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(O)c1I)C(F)(F)F
InChIInChI=1S/C7H4F3IO4S/c8-7(9,10)16(13,14)15-5-3-1-2-4(12)6(5)11/h1-3,12H
InChIKeyZEMRDPGQAJWKIH-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.07
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate?
The IUPAC name of (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate (CID 86221831) is (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc(O)c1I)C(F)(F)F.
What is the InChIKey of (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate?
The InChIKey is ZEMRDPGQAJWKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IO4S/c8-7(9,10)16(13,14)15-5-3-1-2-4(12)6(5)11/h1-3,12H.
What are the key properties of (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate?
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate has a molecular weight of 368.07 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-iodophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86221831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).