2-methylsulfonyl-4-(oxolan-3-yl)aniline

C11H15NO3S — CID 134456070

IUPAC2-methylsulfonyl-4-(oxolan-3-yl)aniline
SMILESCS(=O)(=O)c1cc(C2CCOC2)ccc1N
InChIInChI=1S/C11H15NO3S/c1-16(13,14)11-6-8(2-3-10(11)12)9-4-5-15-7-9/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyXKNDZGVICQGOBJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.18
Rot. Bonds2

About 2-methylsulfonyl-4-(oxolan-3-yl)aniline

2-methylsulfonyl-4-(oxolan-3-yl)aniline (PubChem CID 134456070) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(oxolan-3-yl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-4-(oxolan-3-yl)aniline
PubChem CID134456070
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-methylsulfonyl-4-(oxolan-3-yl)aniline
SMILESCS(=O)(=O)c1cc(C2CCOC2)ccc1N
InChIInChI=1S/C11H15NO3S/c1-16(13,14)11-6-8(2-3-10(11)12)9-4-5-15-7-9/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyXKNDZGVICQGOBJ-UHFFFAOYSA-N
XLogP1.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.18
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 2-methylsulfonyl-4-(oxolan-3-yl)aniline?
The IUPAC name of 2-methylsulfonyl-4-(oxolan-3-yl)aniline (CID 134456070) is 2-methylsulfonyl-4-(oxolan-3-yl)aniline.
What is the SMILES notation for 2-methylsulfonyl-4-(oxolan-3-yl)aniline?
The canonical SMILES for 2-methylsulfonyl-4-(oxolan-3-yl)aniline is CS(=O)(=O)c1cc(C2CCOC2)ccc1N.
What is the InChIKey of 2-methylsulfonyl-4-(oxolan-3-yl)aniline?
The InChIKey is XKNDZGVICQGOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16(13,14)11-6-8(2-3-10(11)12)9-4-5-15-7-9/h2-3,6,9H,4-5,7,12H2,1H3.
What are the key properties of 2-methylsulfonyl-4-(oxolan-3-yl)aniline?
2-methylsulfonyl-4-(oxolan-3-yl)aniline has a molecular weight of 241.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(oxolan-3-yl)aniline is sourced from PubChem (CID 134456070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).