4-(oxolan-3-ylmethylsulfonyl)aniline

C11H15NO3S — CID 54593064

IUPAC4-(oxolan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C11H15NO3S/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-4,9H,5-8,12H2
InChIKeyXRWJBYLNQKHWLP-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.08
Rot. Bonds3

About 4-(oxolan-3-ylmethylsulfonyl)aniline

4-(oxolan-3-ylmethylsulfonyl)aniline (PubChem CID 54593064) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(oxolan-3-ylmethylsulfonyl)aniline
PubChem CID54593064
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(oxolan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C11H15NO3S/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-4,9H,5-8,12H2
InChIKeyXRWJBYLNQKHWLP-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethylsulfonyl)aniline?
The IUPAC name of 4-(oxolan-3-ylmethylsulfonyl)aniline (CID 54593064) is 4-(oxolan-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-(oxolan-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-(oxolan-3-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC2CCOC2)cc1.
What is the InChIKey of 4-(oxolan-3-ylmethylsulfonyl)aniline?
The InChIKey is XRWJBYLNQKHWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-4,9H,5-8,12H2.
What are the key properties of 4-(oxolan-3-ylmethylsulfonyl)aniline?
4-(oxolan-3-ylmethylsulfonyl)aniline has a molecular weight of 241.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 54593064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).