3-chloro-4-fluoro-2-methylsulfanylbenzoic acid

C8H6ClFO2S — CID 15218736

IUPAC3-chloro-4-fluoro-2-methylsulfanylbenzoic acid
SMILESCSc1c(C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C8H6ClFO2S/c1-13-7-4(8(11)12)2-3-5(10)6(7)9/h2-3H,1H3,(H,11,12)
InChIKeyLCPBWWRCMZSQKD-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.90
Rot. Bonds2

About 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid

3-chloro-4-fluoro-2-methylsulfanylbenzoic acid (PubChem CID 15218736) has the molecular formula C8H6ClFO2S and a molecular weight of 220.65 g/mol. Its IUPAC name is 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-fluoro-2-methylsulfanylbenzoic acid
PubChem CID15218736
Molecular FormulaC8H6ClFO2S
Molecular Weight220.65 g/mol
Exact Mass219.98
IUPAC Name3-chloro-4-fluoro-2-methylsulfanylbenzoic acid
SMILESCSc1c(C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C8H6ClFO2S/c1-13-7-4(8(11)12)2-3-5(10)6(7)9/h2-3H,1H3,(H,11,12)
InChIKeyLCPBWWRCMZSQKD-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 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid (CID 15218736) is 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid is CSc1c(C(=O)O)ccc(F)c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid?
The InChIKey is LCPBWWRCMZSQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2S/c1-13-7-4(8(11)12)2-3-5(10)6(7)9/h2-3H,1H3,(H,11,12).
What are the key properties of 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid?
3-chloro-4-fluoro-2-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 3-chloro-4-fluoro-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 15218736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).