5-cyano-3-iodo-2-methylbenzenesulfonyl chloride

C8H5ClINO2S — CID 130836807

IUPAC5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
SMILESCc1c(I)cc(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO2S/c1-5-7(10)2-6(4-11)3-8(5)14(9,12)13/h2-3H,1H3
InChIKeySQSBVGBHQPHXHJ-UHFFFAOYSA-N
MW341.56 g/mol
LogP2.40
Rot. Bonds1

About 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride

5-cyano-3-iodo-2-methylbenzenesulfonyl chloride (PubChem CID 130836807) has the molecular formula C8H5ClINO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
PubChem CID130836807
Molecular FormulaC8H5ClINO2S
Molecular Weight341.56 g/mol
Exact Mass340.88
IUPAC Name5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
SMILESCc1c(I)cc(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClINO2S/c1-5-7(10)2-6(4-11)3-8(5)14(9,12)13/h2-3H,1H3
InChIKeySQSBVGBHQPHXHJ-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

4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
CID 118816132
2-bromo-4-cyano-6-iodobenzenesulfonyl chloride
CID 130663376
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
CID 130779296
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570
3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride
CID 131073149
2-chloro-5-cyano-3-fluorobenzenesulfonyl chloride
CID 130882205
3-iodo-2-methylbenzenesulfonyl chloride
CID 112694305
4-cyano-2-iodo-6-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810905
4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
CID 131624204

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride (CID 130836807) is 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride is Cc1c(I)cc(C#N)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride?
The InChIKey is SQSBVGBHQPHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClINO2S/c1-5-7(10)2-6(4-11)3-8(5)14(9,12)13/h2-3H,1H3.
What are the key properties of 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride?
5-cyano-3-iodo-2-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 5-cyano-3-iodo-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 130836807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).