4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride

C14H9Cl2NO3S — CID 123808847

IUPAC4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO3S/c1-9-6-12(21(16,18)19)4-5-14(9)20-11-3-2-10(8-17)13(15)7-11/h2-7H,1H3
InChIKeyJEFVJUBICLWLNL-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.24
Rot. Bonds3

About 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride

4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride (PubChem CID 123808847) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride
PubChem CID123808847
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO3S/c1-9-6-12(21(16,18)19)4-5-14(9)20-11-3-2-10(8-17)13(15)7-11/h2-7H,1H3
InChIKeyJEFVJUBICLWLNL-UHFFFAOYSA-N
XLogP4.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-(o-tolyloxy)benzonitrile
CID 11507014
2-(3-Chloro-5-fluorophenoxy)-5-(trifluoromethylsulfonyl)benzonitrile
CID 117947131
3-[3-Chloro-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 117942365
2-Chloro-6-(3-cyano-5-fluorophenoxy)-3-methylsulfonylbenzonitrile
CID 117942475
6-(3-Chloro-5-fluorophenoxy)-2-methyl-3-methylsulfonylbenzonitrile
CID 117942643
6-(3-Chloro-5-fluorophenoxy)-2-fluoro-3-(trifluoromethylsulfonyl)benzonitrile
CID 117942793
2-(3-Chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile
CID 122506233
(2,6-Dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate
CID 2804741
Benzonitrile, 2-(3,4-dichlorophenoxy)-5-(methylsulfonyl)-
CID 514868
4-(3-chloro-2-cyanophenoxy)-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 2806075
2-(3-Chloro-5-fluorophenoxy)-5-methylsulfonylbenzonitrile
CID 117942798
2-Chloro-6-(3-chloro-5-fluorophenoxy)-3-(methylsulfonimidoyl)benzonitrile
CID 117947080

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride (CID 123808847) is 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride?
The InChIKey is JEFVJUBICLWLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c1-9-6-12(21(16,18)19)4-5-14(9)20-11-3-2-10(8-17)13(15)7-11/h2-7H,1H3.
What are the key properties of 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride?
4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride has a molecular weight of 342.20 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyanophenoxy)-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 123808847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).