4-cyano-2-iodo-6-methylbenzenesulfonyl chloride

C8H5ClINO2S — CID 118816132

IUPAC4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
SMILESCc1cc(C#N)cc(I)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO2S/c1-5-2-6(4-11)3-7(10)8(5)14(9,12)13/h2-3H,1H3
InChIKeyLYJBSMSTCISUSG-UHFFFAOYSA-N
MW341.56 g/mol
LogP2.40
Rot. Bonds1

About 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride

4-cyano-2-iodo-6-methylbenzenesulfonyl chloride (PubChem CID 118816132) has the molecular formula C8H5ClINO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
PubChem CID118816132
Molecular FormulaC8H5ClINO2S
Molecular Weight341.56 g/mol
Exact Mass340.88
IUPAC Name4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
SMILESCc1cc(C#N)cc(I)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO2S/c1-5-2-6(4-11)3-7(10)8(5)14(9,12)13/h2-3H,1H3
InChIKeyLYJBSMSTCISUSG-UHFFFAOYSA-N
XLogP2.40
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.56
LogP ≤ 52.40
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

2-bromo-4-cyano-6-iodobenzenesulfonyl chloride
CID 130663376
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810905
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
CID 131404058
2-chloro-4-cyano-6-fluorobenzenesulfonyl chloride
CID 130996596
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
CID 3868506
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
4-iodo-3-methyl-5-sulfanylbenzonitrile
CID 171025820

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride (CID 118816132) is 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride is Cc1cc(C#N)cc(I)c1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride?
The InChIKey is LYJBSMSTCISUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClINO2S/c1-5-2-6(4-11)3-7(10)8(5)14(9,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride?
4-cyano-2-iodo-6-methylbenzenesulfonyl chloride has a molecular weight of 341.56 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-iodo-6-methylbenzenesulfonyl chloride is sourced from PubChem (CID 118816132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).