2-(benzenesulfonyl)propanal

C9H10O3S — CID 54567846

IUPAC2-(benzenesulfonyl)propanal
SMILESCC(C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOKHUNEHXVPHDDP-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.05
Rot. Bonds3

About 2-(benzenesulfonyl)propanal

2-(benzenesulfonyl)propanal (PubChem CID 54567846) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(benzenesulfonyl)propanal.

Molecular Properties

Compound Name2-(benzenesulfonyl)propanal
PubChem CID54567846
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(benzenesulfonyl)propanal
SMILESCC(C=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOKHUNEHXVPHDDP-UHFFFAOYSA-N
XLogP1.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.05
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 2-(benzenesulfonyl)propanal?
The IUPAC name of 2-(benzenesulfonyl)propanal (CID 54567846) is 2-(benzenesulfonyl)propanal.
What is the SMILES notation for 2-(benzenesulfonyl)propanal?
The canonical SMILES for 2-(benzenesulfonyl)propanal is CC(C=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)propanal?
The InChIKey is OKHUNEHXVPHDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 2-(benzenesulfonyl)propanal?
2-(benzenesulfonyl)propanal has a molecular weight of 198.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)propanal is sourced from PubChem (CID 54567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).