4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid

C9H13NO4S — CID 18071760

IUPAC4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO4S/c1-15(13,14)7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12)
InChIKeyYCNWHRFPVGQQDU-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.55
Rot. Bonds5

About 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid

4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid (PubChem CID 18071760) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid
PubChem CID18071760
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO4S/c1-15(13,14)7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12)
InChIKeyYCNWHRFPVGQQDU-UHFFFAOYSA-N
XLogP0.55
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid 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 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid (CID 18071760) is 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)n1cccc1.
What is the InChIKey of 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid?
The InChIKey is YCNWHRFPVGQQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-15(13,14)7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid?
4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 18071760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).