2-chloro-6-fluoro-3-methylsulfanylbenzoic acid

C8H6ClFO2S — CID 91881824

IUPAC2-chloro-6-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1ccc(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6ClFO2S/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyLUBSKESYOKDRCO-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.90
Rot. Bonds2

About 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid

2-chloro-6-fluoro-3-methylsulfanylbenzoic acid (PubChem CID 91881824) has the molecular formula C8H6ClFO2S and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-fluoro-3-methylsulfanylbenzoic acid
PubChem CID91881824
Molecular FormulaC8H6ClFO2S
Molecular Weight220.65 g/mol
Exact Mass219.98
IUPAC Name2-chloro-6-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1ccc(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6ClFO2S/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyLUBSKESYOKDRCO-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid (CID 91881824) is 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid is CSc1ccc(F)c(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid?
The InChIKey is LUBSKESYOKDRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2S/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid?
2-chloro-6-fluoro-3-methylsulfanylbenzoic acid has a molecular weight of 220.65 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).