2-(trichloromethylsulfonyl)ethylbenzene

C9H9Cl3O2S — CID 90481896

IUPAC2-(trichloromethylsulfonyl)ethylbenzene
SMILESO=S(=O)(CCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O2S/c10-9(11,12)15(13,14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGVKAWKLVAZJKMF-UHFFFAOYSA-N
MW287.59 g/mol
LogP2.97
Rot. Bonds3

About 2-(trichloromethylsulfonyl)ethylbenzene

2-(trichloromethylsulfonyl)ethylbenzene (PubChem CID 90481896) has the molecular formula C9H9Cl3O2S and a molecular weight of 287.59 g/mol. Its IUPAC name is 2-(trichloromethylsulfonyl)ethylbenzene.

Molecular Properties

Compound Name2-(trichloromethylsulfonyl)ethylbenzene
PubChem CID90481896
Molecular FormulaC9H9Cl3O2S
Molecular Weight287.59 g/mol
Exact Mass285.94
IUPAC Name2-(trichloromethylsulfonyl)ethylbenzene
SMILESO=S(=O)(CCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O2S/c10-9(11,12)15(13,14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGVKAWKLVAZJKMF-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;2-phenylethanesulfonamide
CID 173120901
2-(dibromomethylsulfonyl)ethylbenzene
CID 66788581
4-phenylbutane-1-sulfonyl chloride
CID 13237419
iodo 2-phenylethanesulfonate
CID 141112616
(3,3-dichloro-5-phenylpentyl)benzene
CID 11033683
3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid
CID 141273025
6-phenylhexane-1-sulfonamide
CID 67179834
sulfuryl dichloride;3,3,3-trifluoropropylbenzene
CID 174656156
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
benzene;2-phenylethylbenzene
CID 18982764
N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
CID 113295116
2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine
CID 22158535

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethylsulfonyl)ethylbenzene?
The IUPAC name of 2-(trichloromethylsulfonyl)ethylbenzene (CID 90481896) is 2-(trichloromethylsulfonyl)ethylbenzene.
What is the SMILES notation for 2-(trichloromethylsulfonyl)ethylbenzene?
The canonical SMILES for 2-(trichloromethylsulfonyl)ethylbenzene is O=S(=O)(CCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethylsulfonyl)ethylbenzene?
The InChIKey is GVKAWKLVAZJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O2S/c10-9(11,12)15(13,14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-(trichloromethylsulfonyl)ethylbenzene?
2-(trichloromethylsulfonyl)ethylbenzene has a molecular weight of 287.59 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethylsulfonyl)ethylbenzene is sourced from PubChem (CID 90481896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).