4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride

C6H2BrClFNO4S — CID 118845762

IUPAC4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C6H2BrClFNO4S/c7-3-1-4(9)6(15(8,13)14)2-5(3)10(11)12/h1-2H
InChIKeyKCOKAVUWZUOEQU-UHFFFAOYSA-N
MW318.51 g/mol
LogP2.42
Rot. Bonds2

About 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride

4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 118845762) has the molecular formula C6H2BrClFNO4S and a molecular weight of 318.51 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID118845762
Molecular FormulaC6H2BrClFNO4S
Molecular Weight318.51 g/mol
Exact Mass316.86
IUPAC Name4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C6H2BrClFNO4S/c7-3-1-4(9)6(15(8,13)14)2-5(3)10(11)12/h1-2H
InChIKeyKCOKAVUWZUOEQU-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

5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
4-bromo-5-chloro-2-fluorobenzenesulfonyl chloride
CID 50998068
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
CID 150941727
4-bromo-5-nitropyridine-2-sulfonyl chloride
CID 118845533
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
5-bromo-4-chloro-2-fluorobenzenesulfonyl chloride
CID 56604734
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 82910709
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride (CID 118845762) is 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is KCOKAVUWZUOEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClFNO4S/c7-3-1-4(9)6(15(8,13)14)2-5(3)10(11)12/h1-2H.
What are the key properties of 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride?
4-bromo-2-fluoro-5-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 4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118845762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).