4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride

C6H2Cl2FNO4S — CID 172969609

IUPAC4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(15(8,13)14)2-5(6)10(11)12/h1-2H
InChIKeyDQEMBJGXOOGOHQ-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.31
Rot. Bonds2

About 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride

4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 172969609) has the molecular formula C6H2Cl2FNO4S and a molecular weight of 274.06 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID172969609
Molecular FormulaC6H2Cl2FNO4S
Molecular Weight274.06 g/mol
Exact Mass272.91
IUPAC Name4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(15(8,13)14)2-5(6)10(11)12/h1-2H
InChIKeyDQEMBJGXOOGOHQ-UHFFFAOYSA-N
XLogP2.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.31
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

4-chloro-3,5-difluorobenzenesulfonyl chloride
CID 84705948
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-chloro-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131446537
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride (CID 172969609) is 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is DQEMBJGXOOGOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(15(8,13)14)2-5(6)10(11)12/h1-2H.
What are the key properties of 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 274.06 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).