3-iodo-2-methylbenzenesulfonyl chloride

C7H6ClIO2S — CID 112694305

IUPAC3-iodo-2-methylbenzenesulfonyl chloride
SMILESCc1c(I)cccc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClIO2S/c1-5-6(9)3-2-4-7(5)12(8,10)11/h2-4H,1H3
InChIKeyKTBGKGGMNGNKGP-UHFFFAOYSA-N
MW316.55 g/mol
LogP2.53
Rot. Bonds1

About 3-iodo-2-methylbenzenesulfonyl chloride

3-iodo-2-methylbenzenesulfonyl chloride (PubChem CID 112694305) has the molecular formula C7H6ClIO2S and a molecular weight of 316.55 g/mol. Its IUPAC name is 3-iodo-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-iodo-2-methylbenzenesulfonyl chloride
PubChem CID112694305
Molecular FormulaC7H6ClIO2S
Molecular Weight316.55 g/mol
Exact Mass315.88
IUPAC Name3-iodo-2-methylbenzenesulfonyl chloride
SMILESCc1c(I)cccc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClIO2S/c1-5-6(9)3-2-4-7(5)12(8,10)11/h2-4H,1H3
InChIKeyKTBGKGGMNGNKGP-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodonaphthalene-1-sulfonyl chloride
CID 2759366
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
3-iodo-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998343
1-bromo-3-iodo-2-methylsulfonylbenzene
CID 175837376
2-bromobenzenesulfonyl chloride;ethane
CID 145241155
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
2-bromo-3-iodo-4-methylbenzenesulfonyl chloride
CID 154427198
2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
CID 171000930
2-bromo-5-iodo-4-methylbenzenesulfonyl chloride
CID 171000953
4-bromo-3-chloro-2-methylbenzenesulfonyl chloride
CID 50998046
2-hydroxy-3-sulfanylbenzenesulfonyl chloride
CID 141345068
3-methyl-1-benzothiophene-4-sulfonyl chloride
CID 83825267

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-iodo-2-methylbenzenesulfonyl chloride (CID 112694305) is 3-iodo-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-iodo-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-iodo-2-methylbenzenesulfonyl chloride is Cc1c(I)cccc1S(=O)(=O)Cl.
What is the InChIKey of 3-iodo-2-methylbenzenesulfonyl chloride?
The InChIKey is KTBGKGGMNGNKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClIO2S/c1-5-6(9)3-2-4-7(5)12(8,10)11/h2-4H,1H3.
What are the key properties of 3-iodo-2-methylbenzenesulfonyl chloride?
3-iodo-2-methylbenzenesulfonyl chloride has a molecular weight of 316.55 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 112694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).