1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene

C8H8BrFO2S — CID 118026707

IUPAC1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(CF)ccc1Br
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-10)2-3-7(8)9/h2-4H,5H2,1H3
InChIKeyMKVVRFFMEOYASC-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.32
Rot. Bonds2

About 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene

1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene (PubChem CID 118026707) has the molecular formula C8H8BrFO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene
PubChem CID118026707
Molecular FormulaC8H8BrFO2S
Molecular Weight267.12 g/mol
Exact Mass265.94
IUPAC Name1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(CF)ccc1Br
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-10)2-3-7(8)9/h2-4H,5H2,1H3
InChIKeyMKVVRFFMEOYASC-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 174530184
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2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
4-[[bis(methylsulfonyl)amino]methyl]-2-methylsulfonylbenzenesulfonamide
CID 163361981
1-(3-bromo-4-methylsulfonylphenyl)piperidine
CID 169336524
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 47371602
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
1-[(4-fluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-amine
CID 117360007
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079153
methyl [4-bromo-3-(ethylsulfamoyl)phenyl]methanesulfonate
CID 155100687

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene?
The IUPAC name of 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene (CID 118026707) is 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(CF)ccc1Br.
What is the InChIKey of 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene?
The InChIKey is MKVVRFFMEOYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-10)2-3-7(8)9/h2-4H,5H2,1H3.
What are the key properties of 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene?
1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene has a molecular weight of 267.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(fluoromethyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 118026707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).