phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate

C11H11ClN2O3S — CID 47315143

IUPACphenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C11H11ClN2O3S/c1-8-10(11(12)14(2)13-8)18(15,16)17-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyOCVPBXORBCDUJQ-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.15
Rot. Bonds3

About phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate

phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate (PubChem CID 47315143) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate.

Molecular Properties

Compound Namephenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
PubChem CID47315143
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Namephenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C11H11ClN2O3S/c1-8-10(11(12)14(2)13-8)18(15,16)17-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyOCVPBXORBCDUJQ-UHFFFAOYSA-N
XLogP2.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.15
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 phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The IUPAC name of phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate (CID 47315143) is phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate.
What is the SMILES notation for phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The canonical SMILES for phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate is Cc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The InChIKey is OCVPBXORBCDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c1-8-10(11(12)14(2)13-8)18(15,16)17-9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate has a molecular weight of 286.74 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate is sourced from PubChem (CID 47315143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).