1-(Phenylsulfonyl)-2-pyrrolecarboxaldehyde - CAS 86688-93-9

Name: 1-(Phenylsulfonyl)-2-pyrrolecarboxaldehyde
Brand: BOC Sciences
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Catalog:	BB038030
Product Name:	1-(Phenylsulfonyl)-2-pyrrolecarboxaldehyde
CAS:	86688-93-9
Synonyms:	1-(benzenesulfonyl)pyrrole-2-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	1-(benzenesulfonyl)pyrrole-2-carbaldehyde
Description:	1-(Phenylsulfonyl)-2-pyrrolecarboxaldehyde (CAS# 86688-93-9 ) is a useful research chemical.
Molecular Weight:	235.26
Molecular Formula:	C11H9NO3S
Canonical SMILES:	C1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2C=O
InChI:	InChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChI Key:	XZMIDORMXBMWTQ-UHFFFAOYSA-N
Boiling Point:	438.2 °C at 760 mmHg
Density:	1.29 g/cm³
Appearance:	Solid
MDL:	MFCD00274623
LogP:	2.61840

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2017360801-A1	Bromodomain inhibitor as adjuvant in cancer immunotherapy	20141205
US-10813939-B2	Bromodomain inhibitor as adjuvant in cancer immunotherapy	20141205
US-9763956-B2	Diagnostic and treatment methods in subjects having or at risk of developing resistance to cancer therapy	20120619
AU-2013205240-B2	3,5-diaminopyrazole kinase inhibitors	20120316
AU-2013205306-A1	3,5-diaminopyrazole kinase inhibitors	20120316

Complexity:	341
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.03031432
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	235.03031432
Rotatable Bond Count:	3
Topological Polar Surface Area:	64.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7