2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride

C6H2BrClFNO4S — CID 171029859

IUPAC2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(F)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C6H2BrClFNO4S/c7-5-3(9)1-2-4(10(11)12)6(5)15(8,13)14/h1-2H
InChIKeyVBISYTKLJJMPSH-UHFFFAOYSA-N
MW318.51 g/mol
LogP2.42
Rot. Bonds2

About 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride

2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride (PubChem CID 171029859) has the molecular formula C6H2BrClFNO4S and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
PubChem CID171029859
Molecular FormulaC6H2BrClFNO4S
Molecular Weight318.51 g/mol
Exact Mass316.86
IUPAC Name2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(F)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C6H2BrClFNO4S/c7-5-3(9)1-2-4(10(11)12)6(5)15(8,13)14/h1-2H
InChIKeyVBISYTKLJJMPSH-UHFFFAOYSA-N
XLogP2.42
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 52.42
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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Related Compounds

2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
2-bromo-4-nitropyridine-3-sulfonyl chloride
CID 130935800
2-bromo-6-fluoro-3-nitrophenol
CID 119015559
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride (CID 171029859) is 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(F)c(Br)c1S(=O)(=O)Cl.
What is the InChIKey of 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride?
The InChIKey is VBISYTKLJJMPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClFNO4S/c7-5-3(9)1-2-4(10(11)12)6(5)15(8,13)14/h1-2H.
What are the key properties of 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride?
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride has a molecular weight of 318.51 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 171029859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).