5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid

C10H11FO4S — CID 117367407

IUPAC5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid
SMILESCOc1c(C(=O)O)cc(F)c(SC)c1OC
InChIInChI=1S/C10H11FO4S/c1-14-7-5(10(12)13)4-6(11)9(16-3)8(7)15-2/h4H,1-3H3,(H,12,13)
InChIKeyIITPHYSFXXYXHE-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.26
Rot. Bonds4

About 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid

5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid (PubChem CID 117367407) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid
PubChem CID117367407
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid
SMILESCOc1c(C(=O)O)cc(F)c(SC)c1OC
InChIInChI=1S/C10H11FO4S/c1-14-7-5(10(12)13)4-6(11)9(16-3)8(7)15-2/h4H,1-3H3,(H,12,13)
InChIKeyIITPHYSFXXYXHE-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid?
The IUPAC name of 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid (CID 117367407) is 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid?
The canonical SMILES for 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid is COc1c(C(=O)O)cc(F)c(SC)c1OC.
What is the InChIKey of 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid?
The InChIKey is IITPHYSFXXYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-14-7-5(10(12)13)4-6(11)9(16-3)8(7)15-2/h4H,1-3H3,(H,12,13).
What are the key properties of 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid?
5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 117367407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).