1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid

C15H12FIO3S — CID 174746173

IUPAC1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid
SMILESO=S(O)C(C=Cc1ccccc1)c1cc(I)cc(F)c1O
InChIInChI=1S/C15H12FIO3S/c16-13-9-11(17)8-12(15(13)18)14(21(19)20)7-6-10-4-2-1-3-5-10/h1-9,14,18H,(H,19,20)
InChIKeyZXQBQMDASCLSOB-UHFFFAOYSA-N
MW418.23 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid

1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid (PubChem CID 174746173) has the molecular formula C15H12FIO3S and a molecular weight of 418.23 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid
PubChem CID174746173
Molecular FormulaC15H12FIO3S
Molecular Weight418.23 g/mol
Exact Mass417.95
IUPAC Name1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid
SMILESO=S(O)C(C=Cc1ccccc1)c1cc(I)cc(F)c1O
InChIInChI=1S/C15H12FIO3S/c16-13-9-11(17)8-12(15(13)18)14(21(19)20)7-6-10-4-2-1-3-5-10/h1-9,14,18H,(H,19,20)
InChIKeyZXQBQMDASCLSOB-UHFFFAOYSA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid?
The IUPAC name of 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid (CID 174746173) is 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid.
What is the SMILES notation for 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid?
The canonical SMILES for 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid is O=S(O)C(C=Cc1ccccc1)c1cc(I)cc(F)c1O.
What is the InChIKey of 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid?
The InChIKey is ZXQBQMDASCLSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIO3S/c16-13-9-11(17)8-12(15(13)18)14(21(19)20)7-6-10-4-2-1-3-5-10/h1-9,14,18H,(H,19,20).
What are the key properties of 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid?
1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid has a molecular weight of 418.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-hydroxy-5-iodophenyl)-3-phenylprop-2-ene-1-sulfinic acid is sourced from PubChem (CID 174746173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).