1-methyl-3-(trichloromethylsulfonyl)benzene

C8H7Cl3O2S — CID 21412940

IUPAC1-methyl-3-(trichloromethylsulfonyl)benzene
SMILESCc1cccc(S(=O)(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H7Cl3O2S/c1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyMVQXUMUVVRSMLM-UHFFFAOYSA-N
MW273.57 g/mol
LogP3.10
Rot. Bonds1

About 1-methyl-3-(trichloromethylsulfonyl)benzene

1-methyl-3-(trichloromethylsulfonyl)benzene (PubChem CID 21412940) has the molecular formula C8H7Cl3O2S and a molecular weight of 273.57 g/mol. Its IUPAC name is 1-methyl-3-(trichloromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(trichloromethylsulfonyl)benzene
PubChem CID21412940
Molecular FormulaC8H7Cl3O2S
Molecular Weight273.57 g/mol
Exact Mass271.92
IUPAC Name1-methyl-3-(trichloromethylsulfonyl)benzene
SMILESCc1cccc(S(=O)(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H7Cl3O2S/c1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyMVQXUMUVVRSMLM-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(trichloromethylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
N-chloro-3-methylbenzenesulfonamide
CID 18672211
sodium 3-methylbenzenesulfonate
CID 23684709
methyl-(3-methylphenyl)sulfonylazanide
CID 59280538
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
tert-butyl 3-methylbenzenesulfonate
CID 22436753
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
1-ethenylsulfonyl-3-methylbenzene
CID 62950196
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
isocyanic acid;1-methyl-3-methylsulfonylbenzene
CID 159682691

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trichloromethylsulfonyl)benzene?
The IUPAC name of 1-methyl-3-(trichloromethylsulfonyl)benzene (CID 21412940) is 1-methyl-3-(trichloromethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-3-(trichloromethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-3-(trichloromethylsulfonyl)benzene is Cc1cccc(S(=O)(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-methyl-3-(trichloromethylsulfonyl)benzene?
The InChIKey is MVQXUMUVVRSMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2S/c1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-3-(trichloromethylsulfonyl)benzene?
1-methyl-3-(trichloromethylsulfonyl)benzene has a molecular weight of 273.57 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trichloromethylsulfonyl)benzene is sourced from PubChem (CID 21412940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).