1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde

C11H8BrNO3S — CID 15089431

IUPAC1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde
SMILESO=Cc1cc(Br)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8BrNO3S/c12-9-6-10(8-14)13(7-9)17(15,16)11-4-2-1-3-5-11/h1-8H
InChIKeyBSOIGOHUKMMRTM-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.30
Rot. Bonds3

About 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde

1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde (PubChem CID 15089431) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde
PubChem CID15089431
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde
SMILESO=Cc1cc(Br)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8BrNO3S/c12-9-6-10(8-14)13(7-9)17(15,16)11-4-2-1-3-5-11/h1-8H
InChIKeyBSOIGOHUKMMRTM-UHFFFAOYSA-N
XLogP2.30
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.30
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)-4-bromopyrrole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde (CID 15089431) is 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde is O=Cc1cc(Br)cn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde?
The InChIKey is BSOIGOHUKMMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-9-6-10(8-14)13(7-9)17(15,16)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde?
1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde has a molecular weight of 314.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromopyrrole-2-carbaldehyde is sourced from PubChem (CID 15089431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).