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

C8H6ClFO2S — CID 54132041

IUPAC4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(Cl)ccc(C(=O)O)c1F
InChIInChI=1S/C8H6ClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyNVAZYGPSECIYRP-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.90
Rot. Bonds2

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

4-chloro-2-fluoro-3-methylsulfanylbenzoic acid (PubChem CID 54132041) has the molecular formula C8H6ClFO2S and a molecular weight of 220.65 g/mol. Its IUPAC name is 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
PubChem CID54132041
Molecular FormulaC8H6ClFO2S
Molecular Weight220.65 g/mol
Exact Mass219.98
IUPAC Name4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(Cl)ccc(C(=O)O)c1F
InChIInChI=1S/C8H6ClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyNVAZYGPSECIYRP-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

2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
CID 163198095
1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
CID 171366507
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
CID 18950329
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid (CID 54132041) is 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid is CSc1c(Cl)ccc(C(=O)O)c1F.
What is the InChIKey of 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid?
The InChIKey is NVAZYGPSECIYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid?
4-chloro-2-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 4-chloro-2-fluoro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 54132041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).