1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene

C9H10ClFO2S — CID 176708576

IUPAC1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene
SMILESCCS(=O)(=O)c1cc(F)cc(CCl)c1
InChIInChI=1S/C9H10ClFO2S/c1-2-14(12,13)9-4-7(6-10)3-8(11)5-9/h3-5H,2,6H2,1H3
InChIKeyPGWJGZGPUPXDBK-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.36
Rot. Bonds3

About 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene

1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene (PubChem CID 176708576) has the molecular formula C9H10ClFO2S and a molecular weight of 236.69 g/mol. Its IUPAC name is 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene
PubChem CID176708576
Molecular FormulaC9H10ClFO2S
Molecular Weight236.69 g/mol
Exact Mass236.01
IUPAC Name1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene
SMILESCCS(=O)(=O)c1cc(F)cc(CCl)c1
InChIInChI=1S/C9H10ClFO2S/c1-2-14(12,13)9-4-7(6-10)3-8(11)5-9/h3-5H,2,6H2,1H3
InChIKeyPGWJGZGPUPXDBK-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.36
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

1-(Chloromethyl)-4-methanesulfonylbenzene
CID 123530
[(E)-2-(benzenesulfonyl)-1-chloroethenyl]benzene
CID 10084982
1-(Chloromethyl)-2-(methylsulfonyl)benzene
CID 16641699
3-Chloropropyl P-tolyl sulfone
CID 242409
Benzyl 4-chlorobutyl sulfone
CID 284426
Sulfone, 2-chloroethyl p-tolyl
CID 188162
Trans-2-chlorocyclopentyl P-tolyl sulfone
CID 268161
1-{[(1E)-3-chloro-1-propenyl]sulfonyl}-4-methylbenzene
CID 6287825
1-(Chloromethyl)-3-methanesulfonylbenzene
CID 22050411
1-(Chloromethyl)-4-difluoromethanesulfonylbenzene
CID 54592511
1-(Chloromethyl)-4-(methanesulfonylmethyl)benzene
CID 59350817
m-((p-Fluorophenyl)sulphonyl)toluene
CID 3021164

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene?
The IUPAC name of 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene (CID 176708576) is 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene.
What is the SMILES notation for 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene?
The canonical SMILES for 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene is CCS(=O)(=O)c1cc(F)cc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene?
The InChIKey is PGWJGZGPUPXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO2S/c1-2-14(12,13)9-4-7(6-10)3-8(11)5-9/h3-5H,2,6H2,1H3.
What are the key properties of 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene?
1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene has a molecular weight of 236.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-ethylsulfonyl-5-fluorobenzene is sourced from PubChem (CID 176708576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).