5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid

C15H10F2O4S — CID 144552933

IUPAC5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
SMILESCSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C15H10F2O4S/c1-22-15(20)21-13-5-2-8(6-11(13)14(18)19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)
InChIKeyBGEKUZDDUBMLNI-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.19
Rot. Bonds3

About 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid

5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid (PubChem CID 144552933) has the molecular formula C15H10F2O4S and a molecular weight of 324.30 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
PubChem CID144552933
Molecular FormulaC15H10F2O4S
Molecular Weight324.30 g/mol
Exact Mass324.03
IUPAC Name5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
SMILESCSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C15H10F2O4S/c1-22-15(20)21-13-5-2-8(6-11(13)14(18)19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)
InChIKeyBGEKUZDDUBMLNI-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid
CID 88536099
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
CID 11763391
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
CID 142686399
5-[2-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-4-fluorophenyl]-2-hydroxybenzoic acid
CID 154572888
[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
CID 123935726
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
CID 159882630
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid (CID 144552933) is 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid is CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid?
The InChIKey is BGEKUZDDUBMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O4S/c1-22-15(20)21-13-5-2-8(6-11(13)14(18)19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19).
What are the key properties of 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid?
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid has a molecular weight of 324.30 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid is sourced from PubChem (CID 144552933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).