4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid

C14H10FIO3S — CID 80558387

IUPAC4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2ccc(I)cc2)c1
InChIInChI=1S/C14H10FIO3S/c15-12-6-3-10(14(17)18)7-13(12)20(19)8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKeyVACXDCGWDFQHTB-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.44
Rot. Bonds4

About 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid

4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid (PubChem CID 80558387) has the molecular formula C14H10FIO3S and a molecular weight of 404.20 g/mol. Its IUPAC name is 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
PubChem CID80558387
Molecular FormulaC14H10FIO3S
Molecular Weight404.20 g/mol
Exact Mass403.94
IUPAC Name4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2ccc(I)cc2)c1
InChIInChI=1S/C14H10FIO3S/c15-12-6-3-10(14(17)18)7-13(12)20(19)8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKeyVACXDCGWDFQHTB-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
CID 65477316
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid (CID 80558387) is 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid is O=C(O)c1ccc(F)c(S(=O)Cc2ccc(I)cc2)c1.
What is the InChIKey of 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid?
The InChIKey is VACXDCGWDFQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FIO3S/c15-12-6-3-10(14(17)18)7-13(12)20(19)8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid?
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid has a molecular weight of 404.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 80558387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).