4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride

C9H7ClINO2S — CID 131601699

IUPAC4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
SMILESCCc1c(S(=O)(=O)Cl)ccc(C#N)c1I
InChIInChI=1S/C9H7ClINO2S/c1-2-7-8(15(10,13)14)4-3-6(5-12)9(7)11/h3-4H,2H2,1H3
InChIKeyHOKZDZGJWJYSGB-UHFFFAOYSA-N
MW355.58 g/mol
LogP2.65
Rot. Bonds2

About 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride

4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride (PubChem CID 131601699) has the molecular formula C9H7ClINO2S and a molecular weight of 355.58 g/mol. Its IUPAC name is 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
PubChem CID131601699
Molecular FormulaC9H7ClINO2S
Molecular Weight355.58 g/mol
Exact Mass354.89
IUPAC Name4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
SMILESCCc1c(S(=O)(=O)Cl)ccc(C#N)c1I
InChIInChI=1S/C9H7ClINO2S/c1-2-7-8(15(10,13)14)4-3-6(5-12)9(7)11/h3-4H,2H2,1H3
InChIKeyHOKZDZGJWJYSGB-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

4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
CID 131603467
3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468267
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride (CID 131601699) is 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride is CCc1c(S(=O)(=O)Cl)ccc(C#N)c1I.
What is the InChIKey of 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride?
The InChIKey is HOKZDZGJWJYSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO2S/c1-2-7-8(15(10,13)14)4-3-6(5-12)9(7)11/h3-4H,2H2,1H3.
What are the key properties of 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride?
4-cyano-2-ethyl-3-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 4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride is sourced from PubChem (CID 131601699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).