2-(benzenesulfinyl)benzaldehyde

C13H10O2S — CID 86079855

IUPAC2-(benzenesulfinyl)benzaldehyde
SMILESO=Cc1ccccc1S(=O)c1ccccc1
InChIInChI=1S/C13H10O2S/c14-10-11-6-4-5-9-13(11)16(15)12-7-2-1-3-8-12/h1-10H
InChIKeyGLKXTWYNKDCDDN-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.67
Rot. Bonds3

About 2-(benzenesulfinyl)benzaldehyde

2-(benzenesulfinyl)benzaldehyde (PubChem CID 86079855) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(benzenesulfinyl)benzaldehyde.

Molecular Properties

Compound Name2-(benzenesulfinyl)benzaldehyde
PubChem CID86079855
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name2-(benzenesulfinyl)benzaldehyde
SMILESO=Cc1ccccc1S(=O)c1ccccc1
InChIInChI=1S/C13H10O2S/c14-10-11-6-4-5-9-13(11)16(15)12-7-2-1-3-8-12/h1-10H
InChIKeyGLKXTWYNKDCDDN-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(benzenesulfinyl)benzaldehyde?
The IUPAC name of 2-(benzenesulfinyl)benzaldehyde (CID 86079855) is 2-(benzenesulfinyl)benzaldehyde.
What is the SMILES notation for 2-(benzenesulfinyl)benzaldehyde?
The canonical SMILES for 2-(benzenesulfinyl)benzaldehyde is O=Cc1ccccc1S(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)benzaldehyde?
The InChIKey is GLKXTWYNKDCDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-10-11-6-4-5-9-13(11)16(15)12-7-2-1-3-8-12/h1-10H.
What are the key properties of 2-(benzenesulfinyl)benzaldehyde?
2-(benzenesulfinyl)benzaldehyde has a molecular weight of 230.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)benzaldehyde is sourced from PubChem (CID 86079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).