3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid

C11H10N2O4S — CID 10778142

IUPAC3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)10-7-8(11(14)15)3-4-9(10)13-6-2-5-12-13/h2-7H,1H3,(H,14,15)
InChIKeyJXFFXDNPLNVOGQ-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.97
Rot. Bonds3

About 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid

3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid (PubChem CID 10778142) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid
PubChem CID10778142
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)10-7-8(11(14)15)3-4-9(10)13-6-2-5-12-13/h2-7H,1H3,(H,14,15)
InChIKeyJXFFXDNPLNVOGQ-UHFFFAOYSA-N
XLogP0.97
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid (CID 10778142) is 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1-n1cccn1.
What is the InChIKey of 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid?
The InChIKey is JXFFXDNPLNVOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-18(16,17)10-7-8(11(14)15)3-4-9(10)13-6-2-5-12-13/h2-7H,1H3,(H,14,15).
What are the key properties of 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid?
3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid has a molecular weight of 266.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 10778142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).