6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C8H2ClF3N2O4S2 — CID 172969856

IUPAC6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H2ClF3N2O4S2/c9-20(17,18)7-4(3-13)1-2-5(14(15)16)6(7)19-8(10,11)12/h1-2H
InChIKeyGAIIZDJNDUUMIA-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.01
Rot. Bonds3

About 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride

6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 172969856) has the molecular formula C8H2ClF3N2O4S2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID172969856
Molecular FormulaC8H2ClF3N2O4S2
Molecular Weight346.70 g/mol
Exact Mass345.91
IUPAC Name6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H2ClF3N2O4S2/c9-20(17,18)7-4(3-13)1-2-5(14(15)16)6(7)19-8(10,11)12/h1-2H
InChIKeyGAIIZDJNDUUMIA-UHFFFAOYSA-N
XLogP3.01
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate
CID 134647688
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118841634
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910

Frequently Asked Questions

What is the IUPAC name of 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 172969856) is 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is GAIIZDJNDUUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3N2O4S2/c9-20(17,18)7-4(3-13)1-2-5(14(15)16)6(7)19-8(10,11)12/h1-2H.
What are the key properties of 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 346.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 172969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).