3-chloro-4-(2-methoxyethylsulfonyl)aniline

C9H12ClNO3S — CID 81182388

IUPAC3-chloro-4-(2-methoxyethylsulfonyl)aniline
SMILESCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C9H12ClNO3S/c1-14-4-5-15(12,13)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKeyNPSWTJONTYZAFK-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.34
Rot. Bonds4

About 3-chloro-4-(2-methoxyethylsulfonyl)aniline

3-chloro-4-(2-methoxyethylsulfonyl)aniline (PubChem CID 81182388) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2-methoxyethylsulfonyl)aniline
PubChem CID81182388
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name3-chloro-4-(2-methoxyethylsulfonyl)aniline
SMILESCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C9H12ClNO3S/c1-14-4-5-15(12,13)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKeyNPSWTJONTYZAFK-UHFFFAOYSA-N
XLogP1.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.34
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 3-chloro-4-(2-methoxyethylsulfonyl)aniline?
The IUPAC name of 3-chloro-4-(2-methoxyethylsulfonyl)aniline (CID 81182388) is 3-chloro-4-(2-methoxyethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-4-(2-methoxyethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-4-(2-methoxyethylsulfonyl)aniline is COCCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methoxyethylsulfonyl)aniline?
The InChIKey is NPSWTJONTYZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c1-14-4-5-15(12,13)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 3-chloro-4-(2-methoxyethylsulfonyl)aniline?
3-chloro-4-(2-methoxyethylsulfonyl)aniline has a molecular weight of 249.72 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxyethylsulfonyl)aniline is sourced from PubChem (CID 81182388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).