4-bromo-2-methylsulfonylaniline

C7H8BrNO2S — CID 65341909

IUPAC4-bromo-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C7H8BrNO2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKeyXGTCPDZJAXURNZ-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.43
Rot. Bonds1

About 4-bromo-2-methylsulfonylaniline

4-bromo-2-methylsulfonylaniline (PubChem CID 65341909) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 4-bromo-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-bromo-2-methylsulfonylaniline
PubChem CID65341909
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name4-bromo-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C7H8BrNO2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKeyXGTCPDZJAXURNZ-UHFFFAOYSA-N
XLogP1.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.43
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-bromo-2-methylsulfonylaniline?
The IUPAC name of 4-bromo-2-methylsulfonylaniline (CID 65341909) is 4-bromo-2-methylsulfonylaniline.
What is the SMILES notation for 4-bromo-2-methylsulfonylaniline?
The canonical SMILES for 4-bromo-2-methylsulfonylaniline is CS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-methylsulfonylaniline?
The InChIKey is XGTCPDZJAXURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3.
What are the key properties of 4-bromo-2-methylsulfonylaniline?
4-bromo-2-methylsulfonylaniline has a molecular weight of 250.12 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfonylaniline is sourced from PubChem (CID 65341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).