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

C8H2BrClF3NO2S2 — CID 131624590

IUPAC2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(SC(F)(F)F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H2BrClF3NO2S2/c9-7-4(3-14)1-5(17-8(11,12)13)2-6(7)18(10,15)16/h1-2H
InChIKeyCNXXLYUFPLTDKP-UHFFFAOYSA-N
MW380.59 g/mol
LogP3.86
Rot. Bonds2

About 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride

2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 131624590) has the molecular formula C8H2BrClF3NO2S2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID131624590
Molecular FormulaC8H2BrClF3NO2S2
Molecular Weight380.59 g/mol
Exact Mass378.84
IUPAC Name2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(SC(F)(F)F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H2BrClF3NO2S2/c9-7-4(3-14)1-5(17-8(11,12)13)2-6(7)18(10,15)16/h1-2H
InChIKeyCNXXLYUFPLTDKP-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

4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
3-bromo-4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 131414611
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 131624590) is 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1cc(SC(F)(F)F)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is CNXXLYUFPLTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO2S2/c9-7-4(3-14)1-5(17-8(11,12)13)2-6(7)18(10,15)16/h1-2H.
What are the key properties of 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
2-bromo-3-cyano-5-(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 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 131624590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).