3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride

C9H7ClINO2S — CID 131599099

IUPAC3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
SMILESCCc1ccc(C#N)c(I)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClINO2S/c1-2-6-3-4-7(5-12)8(11)9(6)15(10,13)14/h3-4H,2H2,1H3
InChIKeyTXTADKIVIYSNOE-UHFFFAOYSA-N
MW355.58 g/mol
LogP2.65
Rot. Bonds2

About 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride

3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride (PubChem CID 131599099) has the molecular formula C9H7ClINO2S and a molecular weight of 355.58 g/mol. Its IUPAC name is 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
PubChem CID131599099
Molecular FormulaC9H7ClINO2S
Molecular Weight355.58 g/mol
Exact Mass354.89
IUPAC Name3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
SMILESCCc1ccc(C#N)c(I)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClINO2S/c1-2-6-3-4-7(5-12)8(11)9(6)15(10,13)14/h3-4H,2H2,1H3
InChIKeyTXTADKIVIYSNOE-UHFFFAOYSA-N
XLogP2.65
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
CID 131603467
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
3-cyano-6-methyl-2-sulfanylbenzenesulfonyl chloride
CID 130778134
2-cyano-3-ethyl-6-formylbenzenesulfonyl chloride
CID 131610534
2,3-dibromo-6-cyanobenzenesulfonyl chloride
CID 131170016
4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
CID 131437687
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
2-cyano-6-ethyl-4-formylbenzenesulfonyl chloride
CID 131610546

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride?
The IUPAC name of 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride (CID 131599099) is 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride is CCc1ccc(C#N)c(I)c1S(=O)(=O)Cl.
What is the InChIKey of 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride?
The InChIKey is TXTADKIVIYSNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO2S/c1-2-6-3-4-7(5-12)8(11)9(6)15(10,13)14/h3-4H,2H2,1H3.
What are the key properties of 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride?
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride has a molecular weight of 355.58 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride is sourced from PubChem (CID 131599099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).