(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate

C15H13FO3S — CID 107018266

IUPAC(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
SMILESCOc1cccc(COC(=O)c2cc(S)ccc2F)c1
InChIInChI=1S/C15H13FO3S/c1-18-11-4-2-3-10(7-11)9-19-15(17)13-8-12(20)5-6-14(13)16/h2-8,20H,9H2,1H3
InChIKeyRMDYVFGUCBGEFF-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.48
Rot. Bonds4

About (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate

(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate (PubChem CID 107018266) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
PubChem CID107018266
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
SMILESCOc1cccc(COC(=O)c2cc(S)ccc2F)c1
InChIInChI=1S/C15H13FO3S/c1-18-11-4-2-3-10(7-11)9-19-15(17)13-8-12(20)5-6-14(13)16/h2-8,20H,9H2,1H3
InChIKeyRMDYVFGUCBGEFF-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate 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

(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
1-(2,5-difluorophenyl)-2-[(3-methoxyphenyl)methoxy]ethanone
CID 62031147
(3-chlorophenyl)methyl 2-bromo-5-sulfanylbenzoate
CID 107018861
2-fluoro-N-[3-(methoxymethyl)phenyl]-5-sulfanylbenzamide
CID 107025437
(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
CID 114929160
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-methoxyphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 16570421

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate (CID 107018266) is (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate is COc1cccc(COC(=O)c2cc(S)ccc2F)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate?
The InChIKey is RMDYVFGUCBGEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-18-11-4-2-3-10(7-11)9-19-15(17)13-8-12(20)5-6-14(13)16/h2-8,20H,9H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate?
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107018266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).