2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride

C10H9Cl2NO2S — CID 131604259

IUPAC2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)c(CCl)c1
InChIInChI=1S/C10H9Cl2NO2S/c1-2-7-3-8(5-11)10(16(12,14)15)9(4-7)6-13/h3-4H,2,5H2,1H3
InChIKeyRQPJLWZMEIVTGK-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.79
Rot. Bonds3

About 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride

2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride (PubChem CID 131604259) has the molecular formula C10H9Cl2NO2S and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
PubChem CID131604259
Molecular FormulaC10H9Cl2NO2S
Molecular Weight278.16 g/mol
Exact Mass276.97
IUPAC Name2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)c(CCl)c1
InChIInChI=1S/C10H9Cl2NO2S/c1-2-7-3-8(5-11)10(16(12,14)15)9(4-7)6-13/h3-4H,2,5H2,1H3
InChIKeyRQPJLWZMEIVTGK-UHFFFAOYSA-N
XLogP2.79
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
CID 131437687
2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride
CID 131610538
2-cyano-6-ethyl-4-formylbenzenesulfonyl chloride
CID 131610546
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
CID 131404058
4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
CID 131532658
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride?
The IUPAC name of 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride (CID 131604259) is 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride?
The canonical SMILES for 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride is CCc1cc(C#N)c(S(=O)(=O)Cl)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride?
The InChIKey is RQPJLWZMEIVTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2S/c1-2-7-3-8(5-11)10(16(12,14)15)9(4-7)6-13/h3-4H,2,5H2,1H3.
What are the key properties of 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride?
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride has a molecular weight of 278.16 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131604259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).