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

C9H2ClF6NO3S2 — CID 118816574

IUPAC4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1
InChIInChI=1S/C9H2ClF6NO3S2/c10-22(18,19)7-5(20-8(11,12)13)1-4(3-17)2-6(7)21-9(14,15)16/h1-2H
InChIKeyMDKZGMJNIHAQSU-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.00
Rot. Bonds3

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

4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 118816574) has the molecular formula C9H2ClF6NO3S2 and a molecular weight of 385.69 g/mol. Its IUPAC name is 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID118816574
Molecular FormulaC9H2ClF6NO3S2
Molecular Weight385.69 g/mol
Exact Mass384.91
IUPAC Name4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1
InChIInChI=1S/C9H2ClF6NO3S2/c10-22(18,19)7-5(20-8(11,12)13)1-4(3-17)2-6(7)21-9(14,15)16/h1-2H
InChIKeyMDKZGMJNIHAQSU-UHFFFAOYSA-N
XLogP4.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 118816574) is 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(SC(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is MDKZGMJNIHAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF6NO3S2/c10-22(18,19)7-5(20-8(11,12)13)1-4(3-17)2-6(7)21-9(14,15)16/h1-2H.
What are the key properties of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 385.69 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 118816574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).