3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid

C12H8ClFN2O3S — CID 80758342

IUPAC3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid
SMILESCOc1ncc(Cl)c(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H8ClFN2O3S/c1-19-12-15-5-7(13)10(16-12)20-9-4-6(11(17)18)2-3-8(9)14/h2-5H,1H3,(H,17,18)
InChIKeyDHKOIEZTJNUVNZ-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.13
Rot. Bonds4

About 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid

3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid (PubChem CID 80758342) has the molecular formula C12H8ClFN2O3S and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid
PubChem CID80758342
Molecular FormulaC12H8ClFN2O3S
Molecular Weight314.73 g/mol
Exact Mass313.99
IUPAC Name3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid
SMILESCOc1ncc(Cl)c(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H8ClFN2O3S/c1-19-12-15-5-7(13)10(16-12)20-9-4-6(11(17)18)2-3-8(9)14/h2-5H,1H3,(H,17,18)
InChIKeyDHKOIEZTJNUVNZ-UHFFFAOYSA-N
XLogP3.13
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid (CID 80758342) is 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid is COc1ncc(Cl)c(Sc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid?
The InChIKey is DHKOIEZTJNUVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O3S/c1-19-12-15-5-7(13)10(16-12)20-9-4-6(11(17)18)2-3-8(9)14/h2-5H,1H3,(H,17,18).
What are the key properties of 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid?
3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid has a molecular weight of 314.73 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxypyrimidin-4-yl)sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80758342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).