5-chloro-2-propylsulfonylaniline

C9H12ClNO2S — CID 5298560

IUPAC5-chloro-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNO2S/c1-2-5-14(12,13)9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKeyVQIVYYDFGMSPGJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.11
Rot. Bonds3

About 5-chloro-2-propylsulfonylaniline

5-chloro-2-propylsulfonylaniline (PubChem CID 5298560) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-chloro-2-propylsulfonylaniline.

Molecular Properties

Compound Name5-chloro-2-propylsulfonylaniline
PubChem CID5298560
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name5-chloro-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNO2S/c1-2-5-14(12,13)9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKeyVQIVYYDFGMSPGJ-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.11
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 5-chloro-2-propylsulfonylaniline?
The IUPAC name of 5-chloro-2-propylsulfonylaniline (CID 5298560) is 5-chloro-2-propylsulfonylaniline.
What is the SMILES notation for 5-chloro-2-propylsulfonylaniline?
The canonical SMILES for 5-chloro-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-propylsulfonylaniline?
The InChIKey is VQIVYYDFGMSPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-2-5-14(12,13)9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3.
What are the key properties of 5-chloro-2-propylsulfonylaniline?
5-chloro-2-propylsulfonylaniline has a molecular weight of 233.72 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propylsulfonylaniline is sourced from PubChem (CID 5298560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).