4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline

C12H15F2NO3S — CID 134456124

IUPAC4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N
InChIInChI=1S/C12H15F2NO3S/c1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10/h2-3,6,10H,4-5,7,15H2,1H3
InChIKeyXPFUNLVVJDKLKV-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.16
Rot. Bonds2

About 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline

4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline (PubChem CID 134456124) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline
PubChem CID134456124
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N
InChIInChI=1S/C12H15F2NO3S/c1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10/h2-3,6,10H,4-5,7,15H2,1H3
InChIKeyXPFUNLVVJDKLKV-UHFFFAOYSA-N
XLogP2.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline 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-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline?
The IUPAC name of 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline (CID 134456124) is 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline is CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N.
What is the InChIKey of 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline?
The InChIKey is XPFUNLVVJDKLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10/h2-3,6,10H,4-5,7,15H2,1H3.
What are the key properties of 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline?
4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline has a molecular weight of 291.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 134456124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).