5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde

C13H13NO3S — CID 59987008

IUPAC5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(-c2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C13H13NO3S/c1-9-13(18(2,16)17)12(11(8-15)14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3
InChIKeyGYNULDDMQBGIGP-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.21
Rot. Bonds3

About 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde

5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde (PubChem CID 59987008) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde
PubChem CID59987008
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(-c2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C13H13NO3S/c1-9-13(18(2,16)17)12(11(8-15)14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3
InChIKeyGYNULDDMQBGIGP-UHFFFAOYSA-N
XLogP2.21
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-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 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde (CID 59987008) is 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde is Cc1[nH]c(C=O)c(-c2ccccc2)c1S(C)(=O)=O.
What is the InChIKey of 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is GYNULDDMQBGIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-13(18(2,16)17)12(11(8-15)14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3.
What are the key properties of 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde?
5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 263.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfonyl-3-phenyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 59987008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).