1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene

C8H8BrFO2S — CID 58836824

IUPAC1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)ccc1CBr
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyTWQNIGJXYPHBPN-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.12
Rot. Bonds2

About 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene

1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene (PubChem CID 58836824) has the molecular formula C8H8BrFO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
PubChem CID58836824
Molecular FormulaC8H8BrFO2S
Molecular Weight267.12 g/mol
Exact Mass265.94
IUPAC Name1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)ccc1CBr
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyTWQNIGJXYPHBPN-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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

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CID 21069830
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
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CID 99770937
(5-fluoro-2-methylsulfonylphenyl)methanamine;hydrochloride
CID 66877132
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
5-fluoro-2-methylsulfonylaniline
CID 22567345
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene
CID 90395536
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
CID 129167909
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
CID 64995930

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene (CID 58836824) is 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(F)ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene?
The InChIKey is TWQNIGJXYPHBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene?
1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene has a molecular weight of 267.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene is sourced from PubChem (CID 58836824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).