3-chloro-4-methylsulfonylaniline

C7H8ClNO2S — CID 10845921

IUPAC3-chloro-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyVBEZMRJLMPYKBT-UHFFFAOYSA-N
MW205.67 g/mol
LogP1.33
Rot. Bonds1

About 3-chloro-4-methylsulfonylaniline

3-chloro-4-methylsulfonylaniline (PubChem CID 10845921) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 3-chloro-4-methylsulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-methylsulfonylaniline
PubChem CID10845921
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name3-chloro-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyVBEZMRJLMPYKBT-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 51.33
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 3-chloro-4-methylsulfonylaniline?
The IUPAC name of 3-chloro-4-methylsulfonylaniline (CID 10845921) is 3-chloro-4-methylsulfonylaniline.
What is the SMILES notation for 3-chloro-4-methylsulfonylaniline?
The canonical SMILES for 3-chloro-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-methylsulfonylaniline?
The InChIKey is VBEZMRJLMPYKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 3-chloro-4-methylsulfonylaniline?
3-chloro-4-methylsulfonylaniline has a molecular weight of 205.67 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfonylaniline is sourced from PubChem (CID 10845921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).