3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride

C9H5ClF3NO2S — CID 131253709

IUPAC3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1c(C#N)cc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2S/c1-5-6(4-14)2-7(17(10,15)16)3-8(5)9(11,12)13/h2-3H,1H3
InChIKeyYEZXQUPPKNITPB-UHFFFAOYSA-N
MW283.66 g/mol
LogP2.81
Rot. Bonds1

About 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride

3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 131253709) has the molecular formula C9H5ClF3NO2S and a molecular weight of 283.66 g/mol. Its IUPAC name is 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID131253709
Molecular FormulaC9H5ClF3NO2S
Molecular Weight283.66 g/mol
Exact Mass282.97
IUPAC Name3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1c(C#N)cc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2S/c1-5-6(4-14)2-7(17(10,15)16)3-8(5)9(11,12)13/h2-3H,1H3
InChIKeyYEZXQUPPKNITPB-UHFFFAOYSA-N
XLogP2.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.66
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 118805308
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890
2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
CID 165176010
4-amino-3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 118840367
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
CID 131264632
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
CID 131477144
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
CID 130779296
4-cyano-3-fluorobenzenesulfonyl chloride
CID 55280880

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride (CID 131253709) is 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride is Cc1c(C#N)cc(S(=O)(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is YEZXQUPPKNITPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2S/c1-5-6(4-14)2-7(17(10,15)16)3-8(5)9(11,12)13/h2-3H,1H3.
What are the key properties of 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride?
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 283.66 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 131253709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).