5-methyl-4-methylsulfonylfuran-2-carbaldehyde

C7H8O4S — CID 131340860

IUPAC5-methyl-4-methylsulfonylfuran-2-carbaldehyde
SMILESCc1oc(C=O)cc1S(C)(=O)=O
InChIInChI=1S/C7H8O4S/c1-5-7(12(2,9)10)3-6(4-8)11-5/h3-4H,1-2H3
InChIKeyHSCXITPGXJPYBD-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.80
Rot. Bonds2

About 5-methyl-4-methylsulfonylfuran-2-carbaldehyde

5-methyl-4-methylsulfonylfuran-2-carbaldehyde (PubChem CID 131340860) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-methyl-4-methylsulfonylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-methylsulfonylfuran-2-carbaldehyde
PubChem CID131340860
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name5-methyl-4-methylsulfonylfuran-2-carbaldehyde
SMILESCc1oc(C=O)cc1S(C)(=O)=O
InChIInChI=1S/C7H8O4S/c1-5-7(12(2,9)10)3-6(4-8)11-5/h3-4H,1-2H3
InChIKeyHSCXITPGXJPYBD-UHFFFAOYSA-N
XLogP0.80
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfonylfuran-2-carbaldehyde?
The IUPAC name of 5-methyl-4-methylsulfonylfuran-2-carbaldehyde (CID 131340860) is 5-methyl-4-methylsulfonylfuran-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-methylsulfonylfuran-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-methylsulfonylfuran-2-carbaldehyde is Cc1oc(C=O)cc1S(C)(=O)=O.
What is the InChIKey of 5-methyl-4-methylsulfonylfuran-2-carbaldehyde?
The InChIKey is HSCXITPGXJPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-5-7(12(2,9)10)3-6(4-8)11-5/h3-4H,1-2H3.
What are the key properties of 5-methyl-4-methylsulfonylfuran-2-carbaldehyde?
5-methyl-4-methylsulfonylfuran-2-carbaldehyde has a molecular weight of 188.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfonylfuran-2-carbaldehyde is sourced from PubChem (CID 131340860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).