2-iodyl-3,5,6-trimethylbenzenesulfonic acid

C9H11IO5S — CID 23357406

IUPAC2-iodyl-3,5,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(I(=O)=O)c(S(=O)(=O)O)c1C
InChIInChI=1S/C9H11IO5S/c1-5-4-6(2)8(10(11)12)9(7(5)3)16(13,14)15/h4H,1-3H3,(H,13,14,15)
InChIKeyCCIYLWIDIZHQKO-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.23
Rot. Bonds2

About 2-iodyl-3,5,6-trimethylbenzenesulfonic acid

2-iodyl-3,5,6-trimethylbenzenesulfonic acid (PubChem CID 23357406) has the molecular formula C9H11IO5S and a molecular weight of 358.15 g/mol. Its IUPAC name is 2-iodyl-3,5,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-iodyl-3,5,6-trimethylbenzenesulfonic acid
PubChem CID23357406
Molecular FormulaC9H11IO5S
Molecular Weight358.15 g/mol
Exact Mass357.94
IUPAC Name2-iodyl-3,5,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(I(=O)=O)c(S(=O)(=O)O)c1C
InChIInChI=1S/C9H11IO5S/c1-5-4-6(2)8(10(11)12)9(7(5)3)16(13,14)15/h4H,1-3H3,(H,13,14,15)
InChIKeyCCIYLWIDIZHQKO-UHFFFAOYSA-N
XLogP2.23
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodyl-3,5,6-trimethylbenzenesulfonic acid?
The IUPAC name of 2-iodyl-3,5,6-trimethylbenzenesulfonic acid (CID 23357406) is 2-iodyl-3,5,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 2-iodyl-3,5,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 2-iodyl-3,5,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(I(=O)=O)c(S(=O)(=O)O)c1C.
What is the InChIKey of 2-iodyl-3,5,6-trimethylbenzenesulfonic acid?
The InChIKey is CCIYLWIDIZHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO5S/c1-5-4-6(2)8(10(11)12)9(7(5)3)16(13,14)15/h4H,1-3H3,(H,13,14,15).
What are the key properties of 2-iodyl-3,5,6-trimethylbenzenesulfonic acid?
2-iodyl-3,5,6-trimethylbenzenesulfonic acid has a molecular weight of 358.15 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-3,5,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 23357406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).