3-(benzenesulfonyl)-2-methylpropanal

C10H12O3S — CID 11117361

IUPAC3-(benzenesulfonyl)-2-methylpropanal
SMILESCC(C=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-9(7-11)8-14(12,13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyGFKUDBGLNOWBOL-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.30
Rot. Bonds4

About 3-(benzenesulfonyl)-2-methylpropanal

3-(benzenesulfonyl)-2-methylpropanal (PubChem CID 11117361) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylpropanal
PubChem CID11117361
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3-(benzenesulfonyl)-2-methylpropanal
SMILESCC(C=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-9(7-11)8-14(12,13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyGFKUDBGLNOWBOL-UHFFFAOYSA-N
XLogP1.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(benzenesulfonyl)-2-methylpropanal?
The IUPAC name of 3-(benzenesulfonyl)-2-methylpropanal (CID 11117361) is 3-(benzenesulfonyl)-2-methylpropanal.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylpropanal?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylpropanal is CC(C=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylpropanal?
The InChIKey is GFKUDBGLNOWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-9(7-11)8-14(12,13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylpropanal?
3-(benzenesulfonyl)-2-methylpropanal has a molecular weight of 212.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylpropanal is sourced from PubChem (CID 11117361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).