benzyl 1-methylpyrazole-3-sulfonate

C11H12N2O3S — CID 87415766

IUPACbenzyl 1-methylpyrazole-3-sulfonate
SMILESCn1ccc(S(=O)(=O)OCc2ccccc2)n1
InChIInChI=1S/C11H12N2O3S/c1-13-8-7-11(12-13)17(14,15)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyUEKQBLVJBCYIOW-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.33
Rot. Bonds4

About benzyl 1-methylpyrazole-3-sulfonate

benzyl 1-methylpyrazole-3-sulfonate (PubChem CID 87415766) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is benzyl 1-methylpyrazole-3-sulfonate.

Molecular Properties

Compound Namebenzyl 1-methylpyrazole-3-sulfonate
PubChem CID87415766
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Namebenzyl 1-methylpyrazole-3-sulfonate
SMILESCn1ccc(S(=O)(=O)OCc2ccccc2)n1
InChIInChI=1S/C11H12N2O3S/c1-13-8-7-11(12-13)17(14,15)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyUEKQBLVJBCYIOW-UHFFFAOYSA-N
XLogP1.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-methylpyrazole-3-sulfonate?
The IUPAC name of benzyl 1-methylpyrazole-3-sulfonate (CID 87415766) is benzyl 1-methylpyrazole-3-sulfonate.
What is the SMILES notation for benzyl 1-methylpyrazole-3-sulfonate?
The canonical SMILES for benzyl 1-methylpyrazole-3-sulfonate is Cn1ccc(S(=O)(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 1-methylpyrazole-3-sulfonate?
The InChIKey is UEKQBLVJBCYIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-13-8-7-11(12-13)17(14,15)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of benzyl 1-methylpyrazole-3-sulfonate?
benzyl 1-methylpyrazole-3-sulfonate has a molecular weight of 252.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methylpyrazole-3-sulfonate is sourced from PubChem (CID 87415766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).