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

C14H14N2O4S — CID 62700137

IUPAC2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Cc2ncccn2)cc1C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-9-6-10(2)12(7-11(9)14(17)18)21(19,20)8-13-15-4-3-5-16-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyQFAOJFAPZOHTTB-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.77
Rot. Bonds4

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

2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 62700137) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
PubChem CID62700137
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Cc2ncccn2)cc1C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-9-6-10(2)12(7-11(9)14(17)18)21(19,20)8-13-15-4-3-5-16-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyQFAOJFAPZOHTTB-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 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (CID 62700137) is 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is Cc1cc(C)c(S(=O)(=O)Cc2ncccn2)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is QFAOJFAPZOHTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-6-10(2)12(7-11(9)14(17)18)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 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
2,4-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 2,4-dimethyl-5-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 62700137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).