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

C8H2BrClF3NO3S — CID 131398746

IUPAC2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(Br)c(S(=O)(=O)Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H2BrClF3NO3S/c9-5-1-4(3-14)2-6(17-8(11,12)13)7(5)18(10,15)16/h1-2H
InChIKeyVVACNFBRAOAGKY-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.15
Rot. Bonds2

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

2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 131398746) has the molecular formula C8H2BrClF3NO3S and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID131398746
Molecular FormulaC8H2BrClF3NO3S
Molecular Weight364.53 g/mol
Exact Mass362.86
IUPAC Name2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(Br)c(S(=O)(=O)Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H2BrClF3NO3S/c9-5-1-4(3-14)2-6(17-8(11,12)13)7(5)18(10,15)16/h1-2H
InChIKeyVVACNFBRAOAGKY-UHFFFAOYSA-N
XLogP3.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-cyano-6-iodobenzenesulfonyl chloride
CID 130663376
2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
CID 131404058
2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131530307
2-amino-4-cyano-5-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131468991
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
4-bromo-6-methyl-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 118800492
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
6-iodo-2-methyl-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131280044
2-chloro-4-cyano-6-fluorobenzenesulfonyl chloride
CID 130996596
3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
CID 82785825

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride (CID 131398746) is 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(Br)c(S(=O)(=O)Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is VVACNFBRAOAGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO3S/c9-5-1-4(3-14)2-6(17-8(11,12)13)7(5)18(10,15)16/h1-2H.
What are the key properties of 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride?
2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 364.53 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyano-6-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).