1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene

C8H8ClFO2S — CID 2761440

IUPAC1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyBXJNKFUMWJFFCR-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.02
Rot. Bonds2

About 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene

1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene (PubChem CID 2761440) has the molecular formula C8H8ClFO2S and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene
PubChem CID2761440
Molecular FormulaC8H8ClFO2S
Molecular Weight222.67 g/mol
Exact Mass221.99
IUPAC Name1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyBXJNKFUMWJFFCR-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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene (CID 2761440) is 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene?
The InChIKey is BXJNKFUMWJFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene?
1-chloro-3-fluoro-2-(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 1-chloro-3-fluoro-2-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 2761440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).