2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene

C8H8ClFO2S — CID 2761444

IUPAC2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-2-3-8(10)7(9)4-6/h2-4H,5H2,1H3
InChIKeyAQTSOPUGBOARBV-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.02
Rot. Bonds2

About 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene

2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene (PubChem CID 2761444) has the molecular formula C8H8ClFO2S and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
PubChem CID2761444
Molecular FormulaC8H8ClFO2S
Molecular Weight222.67 g/mol
Exact Mass221.99
IUPAC Name2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-2-3-8(10)7(9)4-6/h2-4H,5H2,1H3
InChIKeyAQTSOPUGBOARBV-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
1-(3-chloro-4-fluorophenyl)-N-(3-hydroxypentyl)methanesulfonamide
CID 109478369
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
[1-(3-chloro-4-fluorophenyl)-3-methylsulfonylbutan-2-yl]hydrazine
CID 103044368
4-(3-chloro-4-fluorophenyl)butane-1-sulfonyl chloride
CID 98703148
1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide
CID 109478315
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 120875512
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene (CID 2761444) is 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene?
The InChIKey is AQTSOPUGBOARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-2-3-8(10)7(9)4-6/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene?
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene has a molecular weight of 222.67 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 2761444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).