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

C8H2BrClF3NO2S2 — CID 131616679

IUPAC3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(Br)c1SC(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2S2/c9-6-2-5(18(10,15)16)1-4(3-14)7(6)17-8(11,12)13/h1-2H
InChIKeyFIEPKVLBRRNNBT-UHFFFAOYSA-N
MW380.59 g/mol
LogP3.86
Rot. Bonds2

About 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride

3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 131616679) has the molecular formula C8H2BrClF3NO2S2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID131616679
Molecular FormulaC8H2BrClF3NO2S2
Molecular Weight380.59 g/mol
Exact Mass378.84
IUPAC Name3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(Br)c1SC(F)(F)F
InChIInChI=1S/C8H2BrClF3NO2S2/c9-6-2-5(18(10,15)16)1-4(3-14)7(6)17-8(11,12)13/h1-2H
InChIKeyFIEPKVLBRRNNBT-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

3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131624590
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
4-cyano-3-iodo-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118833698
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 131616679) is 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(Br)c1SC(F)(F)F.
What is the InChIKey of 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is FIEPKVLBRRNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2S2/c9-6-2-5(18(10,15)16)1-4(3-14)7(6)17-8(11,12)13/h1-2H.
What are the key properties of 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
3-bromo-5-cyano-4-(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 3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 131616679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).