2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene

C9H9BrFNO4S — CID 174795649

IUPAC2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene
SMILESCCS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1CBr
InChIInChI=1S/C9H9BrFNO4S/c1-2-17(15,16)8-4-3-7(12(13)14)9(11)6(8)5-10/h3-4H,2,5H2,1H3
InChIKeyRWIJONAOGGCODE-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.42
Rot. Bonds4

About 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene

2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene (PubChem CID 174795649) has the molecular formula C9H9BrFNO4S and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene
PubChem CID174795649
Molecular FormulaC9H9BrFNO4S
Molecular Weight326.14 g/mol
Exact Mass324.94
IUPAC Name2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene
SMILESCCS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1CBr
InChIInChI=1S/C9H9BrFNO4S/c1-2-17(15,16)8-4-3-7(12(13)14)9(11)6(8)5-10/h3-4H,2,5H2,1H3
InChIKeyRWIJONAOGGCODE-UHFFFAOYSA-N
XLogP2.42
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
3-fluoro-2,4-dinitrobenzenesulfonic acid
CID 21151034
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene
CID 141090955
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
2-(2,6-difluoro-3-nitrophenyl)ethanol
CID 130047508
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
CID 22708913
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene (CID 174795649) is 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene is CCS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene?
The InChIKey is RWIJONAOGGCODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO4S/c1-2-17(15,16)8-4-3-7(12(13)14)9(11)6(8)5-10/h3-4H,2,5H2,1H3.
What are the key properties of 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene?
2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene has a molecular weight of 326.14 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene is sourced from PubChem (CID 174795649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).