4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C8H2BrClF3NO2S2 — CID 131629561

IUPAC4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(SC(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3NO2S2/c9-5-2-6(17-8(11,12)13)7(18(10,15)16)1-4(5)3-14/h1-2H
InChIKeyLZDSKZPFILBCGG-UHFFFAOYSA-N
MW380.59 g/mol
LogP3.86
Rot. Bonds2

About 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride

4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 131629561) has the molecular formula C8H2BrClF3NO2S2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID131629561
Molecular FormulaC8H2BrClF3NO2S2
Molecular Weight380.59 g/mol
Exact Mass378.84
IUPAC Name4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(SC(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3NO2S2/c9-5-2-6(17-8(11,12)13)7(18(10,15)16)1-4(5)3-14/h1-2H
InChIKeyLZDSKZPFILBCGG-UHFFFAOYSA-N
XLogP3.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131624590
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810905
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134626462
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 131629561) is 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)c(SC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is LZDSKZPFILBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2S2/c9-5-2-6(17-8(11,12)13)7(18(10,15)16)1-4(5)3-14/h1-2H.
What are the key properties of 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 380.59 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 131629561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).