3-formyl-4-methylsulfonylbenzoic acid

C9H8O5S — CID 154331203

IUPAC3-formyl-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H8O5S/c1-15(13,14)8-3-2-6(9(11)12)4-7(8)5-10/h2-5H,1H3,(H,11,12)
InChIKeyARZBLPSPBDDHPF-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.60
Rot. Bonds3

About 3-formyl-4-methylsulfonylbenzoic acid

3-formyl-4-methylsulfonylbenzoic acid (PubChem CID 154331203) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-formyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-formyl-4-methylsulfonylbenzoic acid
PubChem CID154331203
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name3-formyl-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H8O5S/c1-15(13,14)8-3-2-6(9(11)12)4-7(8)5-10/h2-5H,1H3,(H,11,12)
InChIKeyARZBLPSPBDDHPF-UHFFFAOYSA-N
XLogP0.60
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
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 3-formyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-formyl-4-methylsulfonylbenzoic acid (CID 154331203) is 3-formyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-formyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-formyl-4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)cc1C=O.
What is the InChIKey of 3-formyl-4-methylsulfonylbenzoic acid?
The InChIKey is ARZBLPSPBDDHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c1-15(13,14)8-3-2-6(9(11)12)4-7(8)5-10/h2-5H,1H3,(H,11,12).
What are the key properties of 3-formyl-4-methylsulfonylbenzoic acid?
3-formyl-4-methylsulfonylbenzoic acid has a molecular weight of 228.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 154331203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).