2-(benzenesulfonyl)benzaldehyde

C13H10O3S — CID 640916

IUPAC2-(benzenesulfonyl)benzaldehyde
SMILESO=Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H
InChIKeyCWKMIEALBOKDCD-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.33
Rot. Bonds3

About 2-(benzenesulfonyl)benzaldehyde

2-(benzenesulfonyl)benzaldehyde (PubChem CID 640916) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)benzaldehyde.

Molecular Properties

Compound Name2-(benzenesulfonyl)benzaldehyde
PubChem CID640916
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name2-(benzenesulfonyl)benzaldehyde
SMILESO=Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H
InChIKeyCWKMIEALBOKDCD-UHFFFAOYSA-N
XLogP2.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.33
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)benzaldehyde?
The IUPAC name of 2-(benzenesulfonyl)benzaldehyde (CID 640916) is 2-(benzenesulfonyl)benzaldehyde.
What is the SMILES notation for 2-(benzenesulfonyl)benzaldehyde?
The canonical SMILES for 2-(benzenesulfonyl)benzaldehyde is O=Cc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)benzaldehyde?
The InChIKey is CWKMIEALBOKDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H.
What are the key properties of 2-(benzenesulfonyl)benzaldehyde?
2-(benzenesulfonyl)benzaldehyde has a molecular weight of 246.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)benzaldehyde is sourced from PubChem (CID 640916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).