1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride

C12H10ClNO3S — CID 11044274

IUPAC1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-9-4-6-10(7-5-9)18(16,17)14-8-2-3-11(14)12(13)15/h2-8H,1H3
InChIKeySIQSFUYHQPMIKJ-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.41
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride

1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride (PubChem CID 11044274) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride
PubChem CID11044274
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-9-4-6-10(7-5-9)18(16,17)14-8-2-3-11(14)12(13)15/h2-8H,1H3
InChIKeySIQSFUYHQPMIKJ-UHFFFAOYSA-N
XLogP2.41
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride (CID 11044274) is 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride is Cc1ccc(S(=O)(=O)n2cccc2C(=O)Cl)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride?
The InChIKey is SIQSFUYHQPMIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-9-4-6-10(7-5-9)18(16,17)14-8-2-3-11(14)12(13)15/h2-8H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride?
1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride has a molecular weight of 283.74 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrole-2-carbonyl chloride is sourced from PubChem (CID 11044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).