2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride

C7H2BrClF3NO4S — CID 171000383

IUPAC2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H2BrClF3NO4S/c8-5-4(13(14)15)2-1-3(7(10,11)12)6(5)18(9,16)17/h1-2H
InChIKeyZZBWYTYLWKGNOE-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.30
Rot. Bonds2

About 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride

2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 171000383) has the molecular formula C7H2BrClF3NO4S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID171000383
Molecular FormulaC7H2BrClF3NO4S
Molecular Weight368.51 g/mol
Exact Mass366.85
IUPAC Name2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H2BrClF3NO4S/c8-5-4(13(14)15)2-1-3(7(10,11)12)6(5)18(9,16)17/h1-2H
InChIKeyZZBWYTYLWKGNOE-UHFFFAOYSA-N
XLogP3.30
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.30
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-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 172969219
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
6-methoxy-3-nitro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 172969886
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
2-bromo-4-nitropyridine-3-sulfonyl chloride
CID 130935800
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride (CID 171000383) is 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride is O=[N+]([O-])c1ccc(C(F)(F)F)c(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is ZZBWYTYLWKGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF3NO4S/c8-5-4(13(14)15)2-1-3(7(10,11)12)6(5)18(9,16)17/h1-2H.
What are the key properties of 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 368.51 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 171000383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).