1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene

C10H13FO2S — CID 21030917

IUPAC1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene
SMILESCCS(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C10H13FO2S/c1-3-14(12,13)7-9-5-4-8(2)6-10(9)11/h4-6H,3,7H2,1-2H3
InChIKeyLQGBQJPBIYPGAY-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.07
Rot. Bonds3

About 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene

1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene (PubChem CID 21030917) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene
PubChem CID21030917
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene
SMILESCCS(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C10H13FO2S/c1-3-14(12,13)7-9-5-4-8(2)6-10(9)11/h4-6H,3,7H2,1-2H3
InChIKeyLQGBQJPBIYPGAY-UHFFFAOYSA-N
XLogP2.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene?
The IUPAC name of 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene (CID 21030917) is 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene is CCS(=O)(=O)Cc1ccc(C)cc1F.
What is the InChIKey of 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene?
The InChIKey is LQGBQJPBIYPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-3-14(12,13)7-9-5-4-8(2)6-10(9)11/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene?
1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene has a molecular weight of 216.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfonylmethyl)-2-fluoro-4-methylbenzene is sourced from PubChem (CID 21030917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).