4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride

C8H3BrClF2NO2S — CID 118805774

IUPAC4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(Br)cc(C(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClF2NO2S/c9-5-1-4(3-13)7(16(10,14)15)6(2-5)8(11)12/h1-2,8H
InChIKeyGZFVQTVJZATQHM-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.19
Rot. Bonds2

About 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride

4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride (PubChem CID 118805774) has the molecular formula C8H3BrClF2NO2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
PubChem CID118805774
Molecular FormulaC8H3BrClF2NO2S
Molecular Weight330.54 g/mol
Exact Mass328.87
IUPAC Name4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(Br)cc(C(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClF2NO2S/c9-5-1-4(3-13)7(16(10,14)15)6(2-5)8(11)12/h1-2,8H
InChIKeyGZFVQTVJZATQHM-UHFFFAOYSA-N
XLogP3.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride (CID 118805774) is 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride is N#Cc1cc(Br)cc(C(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride?
The InChIKey is GZFVQTVJZATQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF2NO2S/c9-5-1-4(3-13)7(16(10,14)15)6(2-5)8(11)12/h1-2,8H.
What are the key properties of 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride?
4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride has a molecular weight of 330.54 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118805774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).