2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride

C7H3BrClF2NO4S — CID 172969002

IUPAC2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H3BrClF2NO4S/c8-5-4(12(13)14)2-1-3(7(10)11)6(5)17(9,15)16/h1-2,7H
InChIKeyJWKDSXQUXBMUEO-UHFFFAOYSA-N
MW350.52 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride

2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 172969002) has the molecular formula C7H3BrClF2NO4S and a molecular weight of 350.52 g/mol. Its IUPAC name is 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
PubChem CID172969002
Molecular FormulaC7H3BrClF2NO4S
Molecular Weight350.52 g/mol
Exact Mass348.86
IUPAC Name2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H3BrClF2NO4S/c8-5-4(12(13)14)2-1-3(7(10)11)6(5)17(9,15)16/h1-2,7H
InChIKeyJWKDSXQUXBMUEO-UHFFFAOYSA-N
XLogP3.22
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 53.22
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-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910
6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131314333
3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131491229
2-chloro-1-(difluoromethyl)-3-methyl-4-nitrobenzene
CID 118994419
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride (CID 172969002) is 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is JWKDSXQUXBMUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClF2NO4S/c8-5-4(12(13)14)2-1-3(7(10)11)6(5)17(9,15)16/h1-2,7H.
What are the key properties of 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 350.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).