3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid

C15H13FO4S — CID 104794335

IUPAC3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
SMILESCOc1cccc(CS(=O)c2cccc(C(=O)O)c2)c1F
InChIInChI=1S/C15H13FO4S/c1-20-13-7-3-5-11(14(13)16)9-21(19)12-6-2-4-10(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeySAJHGLJVEYJTBS-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.84
Rot. Bonds5

About 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid

3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid (PubChem CID 104794335) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
PubChem CID104794335
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
SMILESCOc1cccc(CS(=O)c2cccc(C(=O)O)c2)c1F
InChIInChI=1S/C15H13FO4S/c1-20-13-7-3-5-11(14(13)16)9-21(19)12-6-2-4-10(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeySAJHGLJVEYJTBS-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-(2-fluoro-3-methoxyphenyl)-1-pyrimidin-5-ylethanone
CID 102923229
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
2-chloro-5-[(2-fluoro-3-methoxyphenyl)methoxy]benzoic acid
CID 106500786
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid (CID 104794335) is 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid is COc1cccc(CS(=O)c2cccc(C(=O)O)c2)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid?
The InChIKey is SAJHGLJVEYJTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-20-13-7-3-5-11(14(13)16)9-21(19)12-6-2-4-10(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid?
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 104794335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).