4-fluoro-3-methylsulfonylaniline

C7H8FNO2S — CID 26985427

IUPAC4-fluoro-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C7H8FNO2S/c1-12(10,11)7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKeySAWQEMZHEXISDY-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.81
Rot. Bonds1

About 4-fluoro-3-methylsulfonylaniline

4-fluoro-3-methylsulfonylaniline (PubChem CID 26985427) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-fluoro-3-methylsulfonylaniline.

Molecular Properties

Compound Name4-fluoro-3-methylsulfonylaniline
PubChem CID26985427
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name4-fluoro-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C7H8FNO2S/c1-12(10,11)7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKeySAWQEMZHEXISDY-UHFFFAOYSA-N
XLogP0.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-3-methylsulfonylaniline?
The IUPAC name of 4-fluoro-3-methylsulfonylaniline (CID 26985427) is 4-fluoro-3-methylsulfonylaniline.
What is the SMILES notation for 4-fluoro-3-methylsulfonylaniline?
The canonical SMILES for 4-fluoro-3-methylsulfonylaniline is CS(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-methylsulfonylaniline?
The InChIKey is SAWQEMZHEXISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c1-12(10,11)7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 4-fluoro-3-methylsulfonylaniline?
4-fluoro-3-methylsulfonylaniline has a molecular weight of 189.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methylsulfonylaniline is sourced from PubChem (CID 26985427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).