4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride

C14H9Cl2NO3S — CID 22591665

IUPAC4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(Oc2cccc(Cl)c2C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C14H9Cl2NO3S/c1-9-7-10(5-6-14(9)21(16,18)19)20-13-4-2-3-12(15)11(13)8-17/h2-7H,1H3
InChIKeySUXLKGXBKNOMMD-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.24
Rot. Bonds3

About 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride

4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride (PubChem CID 22591665) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride
PubChem CID22591665
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(Oc2cccc(Cl)c2C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C14H9Cl2NO3S/c1-9-7-10(5-6-14(9)21(16,18)19)20-13-4-2-3-12(15)11(13)8-17/h2-7H,1H3
InChIKeySUXLKGXBKNOMMD-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride (CID 22591665) is 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride is Cc1cc(Oc2cccc(Cl)c2C#N)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride?
The InChIKey is SUXLKGXBKNOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c1-9-7-10(5-6-14(9)21(16,18)19)20-13-4-2-3-12(15)11(13)8-17/h2-7H,1H3.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride?
4-(3-chloro-2-cyanophenoxy)-2-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-2-cyanophenoxy)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 22591665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).