1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene

C8H5BrFNO4S — CID 66112051

IUPAC1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene
SMILESC=CS(=O)(=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4S/c1-2-16(14,15)8-4-6(10)5(9)3-7(8)11(12)13/h2-4H,1H2
InChIKeyVNOZRCXBQPTCSL-UHFFFAOYSA-N
MW310.10 g/mol
LogP2.41
Rot. Bonds3

About 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene

1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene (PubChem CID 66112051) has the molecular formula C8H5BrFNO4S and a molecular weight of 310.10 g/mol. Its IUPAC name is 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene
PubChem CID66112051
Molecular FormulaC8H5BrFNO4S
Molecular Weight310.10 g/mol
Exact Mass308.91
IUPAC Name1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene
SMILESC=CS(=O)(=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO4S/c1-2-16(14,15)8-4-6(10)5(9)3-7(8)11(12)13/h2-4H,1H2
InChIKeyVNOZRCXBQPTCSL-UHFFFAOYSA-N
XLogP2.41
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene?
The IUPAC name of 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene (CID 66112051) is 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene?
The canonical SMILES for 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene is C=CS(=O)(=O)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene?
The InChIKey is VNOZRCXBQPTCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4S/c1-2-16(14,15)8-4-6(10)5(9)3-7(8)11(12)13/h2-4H,1H2.
What are the key properties of 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene?
1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene has a molecular weight of 310.10 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethenylsulfonyl-2-fluoro-5-nitrobenzene is sourced from PubChem (CID 66112051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).