1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde

C11H8ClNO3S — CID 23510477

IUPAC1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
SMILESO=Cc1c(Cl)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8ClNO3S/c12-10-6-7-13(11(10)8-14)17(15,16)9-4-2-1-3-5-9/h1-8H
InChIKeyUHECGKJYDJBVJD-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.19
Rot. Bonds3

About 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde

1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde (PubChem CID 23510477) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
PubChem CID23510477
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
SMILESO=Cc1c(Cl)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8ClNO3S/c12-10-6-7-13(11(10)8-14)17(15,16)9-4-2-1-3-5-9/h1-8H
InChIKeyUHECGKJYDJBVJD-UHFFFAOYSA-N
XLogP2.19
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde (CID 23510477) is 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde is O=Cc1c(Cl)ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde?
The InChIKey is UHECGKJYDJBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-10-6-7-13(11(10)8-14)17(15,16)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde?
1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde has a molecular weight of 269.71 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde is sourced from PubChem (CID 23510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).