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

C9H2ClF6NO3S — CID 118816407

IUPAC4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H2ClF6NO3S/c10-21(18,19)7-5(8(11,12)13)1-4(3-17)2-6(7)20-9(14,15)16/h1-2H
InChIKeyOQXVDLQHUKEAMH-UHFFFAOYSA-N
MW353.63 g/mol
LogP3.40
Rot. Bonds2

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

4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 118816407) has the molecular formula C9H2ClF6NO3S and a molecular weight of 353.63 g/mol. Its IUPAC name is 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID118816407
Molecular FormulaC9H2ClF6NO3S
Molecular Weight353.63 g/mol
Exact Mass352.93
IUPAC Name4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H2ClF6NO3S/c10-21(18,19)7-5(8(11,12)13)1-4(3-17)2-6(7)20-9(14,15)16/h1-2H
InChIKeyOQXVDLQHUKEAMH-UHFFFAOYSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride (CID 118816407) is 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1cc(OC(F)(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is OQXVDLQHUKEAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF6NO3S/c10-21(18,19)7-5(8(11,12)13)1-4(3-17)2-6(7)20-9(14,15)16/h1-2H.
What are the key properties of 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 353.63 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118816407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).