3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

C14H14N2O4S — CID 62699396

IUPAC3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2ncccn2)c1C
InChIInChI=1S/C14H14N2O4S/c1-9-6-11(14(17)18)7-12(10(9)2)21(19,20)8-13-15-4-3-5-16-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyOWWFSPFUKICRMC-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.77
Rot. Bonds4

About 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 62699396) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
PubChem CID62699396
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2ncccn2)c1C
InChIInChI=1S/C14H14N2O4S/c1-9-6-11(14(17)18)7-12(10(9)2)21(19,20)8-13-15-4-3-5-16-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyOWWFSPFUKICRMC-UHFFFAOYSA-N
XLogP1.77
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (CID 62699396) is 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Cc2ncccn2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is OWWFSPFUKICRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-6-11(14(17)18)7-12(10(9)2)21(19,20)8-13-15-4-3-5-16-13/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 62699396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).