2-chloro-4-fluoro-5-methylsulfanylbenzoic acid

C8H6ClFO2S — CID 91881656

IUPAC2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H6ClFO2S/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyDEHNURSMLPAOHA-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.90
Rot. Bonds2

About 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid

2-chloro-4-fluoro-5-methylsulfanylbenzoic acid (PubChem CID 91881656) has the molecular formula C8H6ClFO2S and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
PubChem CID91881656
Molecular FormulaC8H6ClFO2S
Molecular Weight220.65 g/mol
Exact Mass219.98
IUPAC Name2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H6ClFO2S/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyDEHNURSMLPAOHA-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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Related Compounds

4-bromo-2-chloro-5-methylsulfanylbenzoic acid
CID 91881657
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
CID 139689216
2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
CID 160658516
acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
CID 157068399
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
2,3-dichloro-4-methylsulfanylbenzoic acid
CID 14745482
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid (CID 91881656) is 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid is CSc1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid?
The InChIKey is DEHNURSMLPAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2S/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12).
What are the key properties of 2-chloro-4-fluoro-5-methylsulfanylbenzoic acid?
2-chloro-4-fluoro-5-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-4-fluoro-5-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).