3-(4-chlorophenyl)sulfonylbenzaldehyde

C13H9ClO3S — CID 87544782

IUPAC3-(4-chlorophenyl)sulfonylbenzaldehyde
SMILESO=Cc1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClO3S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-9H
InChIKeyFYKDBHBOLDQEEG-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.99
Rot. Bonds3

About 3-(4-chlorophenyl)sulfonylbenzaldehyde

3-(4-chlorophenyl)sulfonylbenzaldehyde (PubChem CID 87544782) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonylbenzaldehyde
PubChem CID87544782
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name3-(4-chlorophenyl)sulfonylbenzaldehyde
SMILESO=Cc1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClO3S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-9H
InChIKeyFYKDBHBOLDQEEG-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.99
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-(4-chlorophenyl)sulfonylbenzaldehyde?
The IUPAC name of 3-(4-chlorophenyl)sulfonylbenzaldehyde (CID 87544782) is 3-(4-chlorophenyl)sulfonylbenzaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonylbenzaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)sulfonylbenzaldehyde is O=Cc1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonylbenzaldehyde?
The InChIKey is FYKDBHBOLDQEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-9H.
What are the key properties of 3-(4-chlorophenyl)sulfonylbenzaldehyde?
3-(4-chlorophenyl)sulfonylbenzaldehyde has a molecular weight of 280.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonylbenzaldehyde is sourced from PubChem (CID 87544782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).