4-(chloromethylsulfonyl)aniline

C7H8ClNO2S — CID 12707626

IUPAC4-(chloromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C7H8ClNO2S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4H,5,9H2
InChIKeyQSAPAXHVSIVXPH-UHFFFAOYSA-N
MW205.67 g/mol
LogP1.24
Rot. Bonds2

About 4-(chloromethylsulfonyl)aniline

4-(chloromethylsulfonyl)aniline (PubChem CID 12707626) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)aniline
PubChem CID12707626
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name4-(chloromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C7H8ClNO2S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4H,5,9H2
InChIKeyQSAPAXHVSIVXPH-UHFFFAOYSA-N
XLogP1.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethylsulfonyl)phenol
CID 12707629
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
3-(4-aminophenyl)sulfonylpropanamide
CID 61367837
4-(2-fluoro-2-methylpropyl)sulfonylaniline
CID 84694579
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
N-[(4-aminophenyl)sulfonylmethyl]carbamate
CID 23617981
4-(2-methylbutylsulfonyl)aniline
CID 62105526
CID 159358457
CID 159358457
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
4-[(4-aminophenyl)sulfonimidoyl]aniline
CID 71513819
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)aniline?
The IUPAC name of 4-(chloromethylsulfonyl)aniline (CID 12707626) is 4-(chloromethylsulfonyl)aniline.
What is the SMILES notation for 4-(chloromethylsulfonyl)aniline?
The canonical SMILES for 4-(chloromethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCl)cc1.
What is the InChIKey of 4-(chloromethylsulfonyl)aniline?
The InChIKey is QSAPAXHVSIVXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4H,5,9H2.
What are the key properties of 4-(chloromethylsulfonyl)aniline?
4-(chloromethylsulfonyl)aniline has a molecular weight of 205.67 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)aniline is sourced from PubChem (CID 12707626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).