1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde

C7H9NO3S — CID 100952304

IUPAC1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)ccc1S(C)(=O)=O
InChIInChI=1S/C7H9NO3S/c1-8-6(5-9)3-4-7(8)12(2,10)11/h3-5H,1-2H3
InChIKeyHMHXUDMFFYXWRX-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.24
Rot. Bonds2

About 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde

1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde (PubChem CID 100952304) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde
PubChem CID100952304
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)ccc1S(C)(=O)=O
InChIInChI=1S/C7H9NO3S/c1-8-6(5-9)3-4-7(8)12(2,10)11/h3-5H,1-2H3
InChIKeyHMHXUDMFFYXWRX-UHFFFAOYSA-N
XLogP0.24
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde?
The IUPAC name of 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde (CID 100952304) is 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde is Cn1c(C=O)ccc1S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde?
The InChIKey is HMHXUDMFFYXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-8-6(5-9)3-4-7(8)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde?
1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde has a molecular weight of 187.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonylpyrrole-2-carbaldehyde is sourced from PubChem (CID 100952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).