2-chloro-5-(methylsulfonylmethyl)aniline

C8H10ClNO2S — CID 54594219

IUPAC2-chloro-5-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C8H10ClNO2S/c1-13(11,12)5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
InChIKeyPKPNYRFQCUDZID-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.47
Rot. Bonds2

About 2-chloro-5-(methylsulfonylmethyl)aniline

2-chloro-5-(methylsulfonylmethyl)aniline (PubChem CID 54594219) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is 2-chloro-5-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(methylsulfonylmethyl)aniline
PubChem CID54594219
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name2-chloro-5-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C8H10ClNO2S/c1-13(11,12)5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
InChIKeyPKPNYRFQCUDZID-UHFFFAOYSA-N
XLogP1.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.47
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 2-chloro-5-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-chloro-5-(methylsulfonylmethyl)aniline (CID 54594219) is 2-chloro-5-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(methylsulfonylmethyl)aniline?
The InChIKey is PKPNYRFQCUDZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-13(11,12)5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3.
What are the key properties of 2-chloro-5-(methylsulfonylmethyl)aniline?
2-chloro-5-(methylsulfonylmethyl)aniline has a molecular weight of 219.69 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 54594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).