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

C9H3ClF5NO3S — CID 118821720

IUPAC4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H3ClF5NO3S/c10-20(17,18)7-5(9(13,14)15)1-4(3-16)2-6(7)19-8(11)12/h1-2,8H
InChIKeyWMNPIGRCGAMHQN-UHFFFAOYSA-N
MW335.64 g/mol
LogP3.11
Rot. Bonds3

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

4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 118821720) has the molecular formula C9H3ClF5NO3S and a molecular weight of 335.64 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID118821720
Molecular FormulaC9H3ClF5NO3S
Molecular Weight335.64 g/mol
Exact Mass334.94
IUPAC Name4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H3ClF5NO3S/c10-20(17,18)7-5(9(13,14)15)1-4(3-16)2-6(7)19-8(11)12/h1-2,8H
InChIKeyWMNPIGRCGAMHQN-UHFFFAOYSA-N
XLogP3.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride (CID 118821720) is 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1cc(OC(F)F)c(S(=O)(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is WMNPIGRCGAMHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF5NO3S/c10-20(17,18)7-5(9(13,14)15)1-4(3-16)2-6(7)19-8(11)12/h1-2,8H.
What are the key properties of 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride?
4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 335.64 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118821720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).