2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride

C8H2BrClF3NO2S — CID 131414583

IUPAC2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2S/c9-7-5(17(10,15)16)2-1-4(3-14)6(7)8(11,12)13/h1-2H
InChIKeyVMOBFWDYWVJGRJ-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.27
Rot. Bonds1

About 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride

2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 131414583) has the molecular formula C8H2BrClF3NO2S and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID131414583
Molecular FormulaC8H2BrClF3NO2S
Molecular Weight348.53 g/mol
Exact Mass346.86
IUPAC Name2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2S/c9-7-5(17(10,15)16)2-1-4(3-14)6(7)8(11,12)13/h1-2H
InChIKeyVMOBFWDYWVJGRJ-UHFFFAOYSA-N
XLogP3.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride (CID 131414583) is 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(Br)c1C(F)(F)F.
What is the InChIKey of 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is VMOBFWDYWVJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2S/c9-7-5(17(10,15)16)2-1-4(3-14)6(7)8(11,12)13/h1-2H.
What are the key properties of 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride?
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 348.53 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 131414583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).