2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride

C10H8ClNO3S — CID 131610538

IUPAC2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)c(C=O)c1
InChIInChI=1S/C10H8ClNO3S/c1-2-7-3-8(5-12)10(16(11,14)15)9(4-7)6-13/h3-4,6H,2H2,1H3
InChIKeyZKKAIOCLQOVMGA-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.86
Rot. Bonds3

About 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride

2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride (PubChem CID 131610538) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride
PubChem CID131610538
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Name2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)c(C=O)c1
InChIInChI=1S/C10H8ClNO3S/c1-2-7-3-8(5-12)10(16(11,14)15)9(4-7)6-13/h3-4,6H,2H2,1H3
InChIKeyZKKAIOCLQOVMGA-UHFFFAOYSA-N
XLogP1.86
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
2-cyano-6-ethyl-4-formylbenzenesulfonyl chloride
CID 131610546
2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
CID 131437687
2-cyano-3-ethyl-6-formylbenzenesulfonyl chloride
CID 131610534
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
CID 131603467
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
2-cyano-6-hydroxy-4-methylbenzenesulfonyl chloride
CID 130970166

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride (CID 131610538) is 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride is CCc1cc(C#N)c(S(=O)(=O)Cl)c(C=O)c1.
What is the InChIKey of 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride?
The InChIKey is ZKKAIOCLQOVMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c1-2-7-3-8(5-12)10(16(11,14)15)9(4-7)6-13/h3-4,6H,2H2,1H3.
What are the key properties of 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride?
2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride has a molecular weight of 257.70 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride is sourced from PubChem (CID 131610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).