5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene

C8H8BrFO2S — CID 164895083

IUPAC5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene
SMILESCc1cc(Br)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C8H8BrFO2S/c1-5-3-6(9)4-7(8(5)10)13(2,11)12/h3-4H,1-2H3
InChIKeyIRILBKGVOGCZTO-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.30
Rot. Bonds1

About 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene

5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene (PubChem CID 164895083) has the molecular formula C8H8BrFO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene.

Molecular Properties

Compound Name5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene
PubChem CID164895083
Molecular FormulaC8H8BrFO2S
Molecular Weight267.12 g/mol
Exact Mass265.94
IUPAC Name5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene
SMILESCc1cc(Br)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C8H8BrFO2S/c1-5-3-6(9)4-7(8(5)10)13(2,11)12/h3-4H,1-2H3
InChIKeyIRILBKGVOGCZTO-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide
CID 119523628
5-bromo-1-fluoro-2,3-dimethylbenzene;ethane
CID 171643506
(4-bromo-2,6-dimethylphenyl) methanesulfonate
CID 88867193
5-bromo-2-fluoro-1-methoxy-3-methylbenzene
CID 74891119
N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide
CID 119583669
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
CID 130140651
N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 119497735
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416876
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
2-fluoro-5-methyl-4-methylsulfonylaniline
CID 141321054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene?
The IUPAC name of 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene (CID 164895083) is 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene.
What is the SMILES notation for 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene?
The canonical SMILES for 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene is Cc1cc(Br)cc(S(C)(=O)=O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene?
The InChIKey is IRILBKGVOGCZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2S/c1-5-3-6(9)4-7(8(5)10)13(2,11)12/h3-4H,1-2H3.
What are the key properties of 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene?
5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene has a molecular weight of 267.12 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-1-methyl-3-methylsulfonylbenzene is sourced from PubChem (CID 164895083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).