4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

C14H14N2O4S — CID 62700136

IUPAC4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C14H14N2O4S/c1-2-10-4-5-11(14(17)18)8-12(10)21(19,20)9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyFGJKAJIFMLKFTI-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.71
Rot. Bonds5

About 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 62700136) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
PubChem CID62700136
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C14H14N2O4S/c1-2-10-4-5-11(14(17)18)8-12(10)21(19,20)9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyFGJKAJIFMLKFTI-UHFFFAOYSA-N
XLogP1.71
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (CID 62700136) is 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ncccn1.
What is the InChIKey of 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is FGJKAJIFMLKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-10-4-5-11(14(17)18)8-12(10)21(19,20)9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 62700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).