4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride

C9H3ClF5NO3S — CID 118849874

IUPAC4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H3ClF5NO3S/c10-20(17,18)5-2-1-4(3-16)7(6(5)8(11)12)19-9(13,14)15/h1-2,8H
InChIKeyDMOFHUKIHMSXTP-UHFFFAOYSA-N
MW335.64 g/mol
LogP3.32
Rot. Bonds3

About 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride

4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 118849874) has the molecular formula C9H3ClF5NO3S and a molecular weight of 335.64 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID118849874
Molecular FormulaC9H3ClF5NO3S
Molecular Weight335.64 g/mol
Exact Mass334.94
IUPAC Name4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H3ClF5NO3S/c10-20(17,18)5-2-1-4(3-16)7(6(5)8(11)12)19-9(13,14)15/h1-2,8H
InChIKeyDMOFHUKIHMSXTP-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
5-(difluoromethyl)-6-nitro-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134667753
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131530307
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
3-bromo-4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 131414611

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride (CID 118849874) is 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(C(F)F)c1OC(F)(F)F.
What is the InChIKey of 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is DMOFHUKIHMSXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF5NO3S/c10-20(17,18)5-2-1-4(3-16)7(6(5)8(11)12)19-9(13,14)15/h1-2,8H.
What are the key properties of 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride?
4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 335.64 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118849874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).