3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid

C11H7ClN2O2S — CID 18327463

IUPAC3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccnc(Cl)n2)c1
InChIInChI=1S/C11H7ClN2O2S/c12-11-13-5-4-9(14-11)17-8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16)
InChIKeyUEAOCJVRMLWBIT-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.98
Rot. Bonds3

About 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid

3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 18327463) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID18327463
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccnc(Cl)n2)c1
InChIInChI=1S/C11H7ClN2O2S/c12-11-13-5-4-9(14-11)17-8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16)
InChIKeyUEAOCJVRMLWBIT-UHFFFAOYSA-N
XLogP2.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid (CID 18327463) is 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid is O=C(O)c1cccc(Sc2ccnc(Cl)n2)c1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is UEAOCJVRMLWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-11-13-5-4-9(14-11)17-8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16).
What are the key properties of 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid?
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid has a molecular weight of 266.71 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 18327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).