2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid

C14H16N2O4S — CID 103002790

IUPAC2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2ccnn2C)cc1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-10-3-4-12(9-13(10)14(17)18)21(19,20)8-6-11-5-7-15-16(11)2/h3-5,7,9H,6,8H2,1-2H3,(H,17,18)
InChIKeySDOUWNLFPUXXNA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.44
Rot. Bonds5

About 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid

2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid (PubChem CID 103002790) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
PubChem CID103002790
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2ccnn2C)cc1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-10-3-4-12(9-13(10)14(17)18)21(19,20)8-6-11-5-7-15-16(11)2/h3-5,7,9H,6,8H2,1-2H3,(H,17,18)
InChIKeySDOUWNLFPUXXNA-UHFFFAOYSA-N
XLogP1.44
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid (CID 103002790) is 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid is Cc1ccc(S(=O)(=O)CCc2ccnn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid?
The InChIKey is SDOUWNLFPUXXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-3-4-12(9-13(10)14(17)18)21(19,20)8-6-11-5-7-15-16(11)2/h3-5,7,9H,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid?
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 103002790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).