3,4-dimethylbenzenesulfonic acid;iron

C8H10FeO3S — CID 174654800

IUPAC3,4-dimethylbenzenesulfonic acid;iron
SMILESCc1ccc(S(=O)(=O)O)cc1C.[Fe]
InChIInChI=1S/C8H10O3S.Fe/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);
InChIKeyZWBTXBKBFJKXOR-UHFFFAOYSA-N
MW242.08 g/mol
LogP1.55
Rot. Bonds1

About 3,4-dimethylbenzenesulfonic acid;iron

3,4-dimethylbenzenesulfonic acid;iron (PubChem CID 174654800) has the molecular formula C8H10FeO3S and a molecular weight of 242.08 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfonic acid;iron.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfonic acid;iron
PubChem CID174654800
Molecular FormulaC8H10FeO3S
Molecular Weight242.08 g/mol
Exact Mass241.97
IUPAC Name3,4-dimethylbenzenesulfonic acid;iron
SMILESCc1ccc(S(=O)(=O)O)cc1C.[Fe]
InChIInChI=1S/C8H10O3S.Fe/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);
InChIKeyZWBTXBKBFJKXOR-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dimethylbenzenesulfonic acid;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-methylbenzenesulfonic acid
CID 157221593
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzenesulfonic acid;iron?
The IUPAC name of 3,4-dimethylbenzenesulfonic acid;iron (CID 174654800) is 3,4-dimethylbenzenesulfonic acid;iron.
What is the SMILES notation for 3,4-dimethylbenzenesulfonic acid;iron?
The canonical SMILES for 3,4-dimethylbenzenesulfonic acid;iron is Cc1ccc(S(=O)(=O)O)cc1C.[Fe].
What is the InChIKey of 3,4-dimethylbenzenesulfonic acid;iron?
The InChIKey is ZWBTXBKBFJKXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.Fe/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);.
What are the key properties of 3,4-dimethylbenzenesulfonic acid;iron?
3,4-dimethylbenzenesulfonic acid;iron has a molecular weight of 242.08 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzenesulfonic acid;iron is sourced from PubChem (CID 174654800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).