4-(oxolan-2-ylmethylsulfonyl)aniline

C11H15NO3S — CID 50989671

IUPAC4-(oxolan-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C11H15NO3S/c12-9-3-5-11(6-4-9)16(13,14)8-10-2-1-7-15-10/h3-6,10H,1-2,7-8,12H2
InChIKeyPVAXIWJHFXKEQQ-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.22
Rot. Bonds3

About 4-(oxolan-2-ylmethylsulfonyl)aniline

4-(oxolan-2-ylmethylsulfonyl)aniline (PubChem CID 50989671) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfonyl)aniline
PubChem CID50989671
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(oxolan-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C11H15NO3S/c12-9-3-5-11(6-4-9)16(13,14)8-10-2-1-7-15-10/h3-6,10H,1-2,7-8,12H2
InChIKeyPVAXIWJHFXKEQQ-UHFFFAOYSA-N
XLogP1.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(oxolan-2-ylmethylsulfonyl)aniline 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-(oxolan-2-ylmethylsulfonyl)aniline?
The IUPAC name of 4-(oxolan-2-ylmethylsulfonyl)aniline (CID 50989671) is 4-(oxolan-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfonyl)aniline?
The InChIKey is PVAXIWJHFXKEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c12-9-3-5-11(6-4-9)16(13,14)8-10-2-1-7-15-10/h3-6,10H,1-2,7-8,12H2.
What are the key properties of 4-(oxolan-2-ylmethylsulfonyl)aniline?
4-(oxolan-2-ylmethylsulfonyl)aniline has a molecular weight of 241.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 50989671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).