2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid

C12H9ClN2O3S — CID 106973535

IUPAC2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
SMILESCSc1cc(Oc2ccc(Cl)c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9ClN2O3S/c1-19-11-5-10(14-6-15-11)18-7-2-3-9(13)8(4-7)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyBHLZGERZOCMZDO-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid

2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 106973535) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
PubChem CID106973535
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
SMILESCSc1cc(Oc2ccc(Cl)c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9ClN2O3S/c1-19-11-5-10(14-6-15-11)18-7-2-3-9(13)8(4-7)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyBHLZGERZOCMZDO-UHFFFAOYSA-N
XLogP3.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(5-fluoro-6-methylpyrimidin-4-yl)oxybenzoic acid
CID 114045793
5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-4-carboxylic acid
CID 114916977
6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
CID 116820276
4-(6-methylsulfanylpyrimidin-4-yl)oxyaniline
CID 67523901
3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
CID 106973520
2-chloro-5-(5-chloropyrimidin-4-yl)oxybenzoic acid
CID 106502849
2-chloro-5-(5-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502939
2-[2-(6-methylsulfanylpyrimidin-4-yl)oxyphenyl]acetic acid
CID 106973530
2-chloro-5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 106502943
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid (CID 106973535) is 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid is CSc1cc(Oc2ccc(Cl)c(C(=O)O)c2)ncn1.
What is the InChIKey of 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is BHLZGERZOCMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-19-11-5-10(14-6-15-11)18-7-2-3-9(13)8(4-7)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 296.74 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 106973535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).