3-Bromo-1-(phenylsulfonyl)indole - CAS 99655-68-2

Catalog:	BB042324
Product Name:	3-Bromo-1-(phenylsulfonyl)indole
CAS:	99655-68-2
Synonyms:	1-(benzenesulfonyl)-3-bromoindole; 1-(benzenesulfonyl)-3-bromoindole

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Computed Properties

IUPAC Name:	1-(benzenesulfonyl)-3-bromoindole
Description:	3-Bromo-1-(phenylsulfonyl)indole (CAS# 99655-68-2) is a useful research chemical.
Molecular Weight:	336.20
Molecular Formula:	C14H10BrNO2S
Canonical SMILES:	C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)Br
InChI:	InChI=1S/C14H10BrNO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
InChI Key:	MXPFKHHDXIJNDX-UHFFFAOYSA-N
Boiling Point:	498 °C at 760 mmHg
Density:	1.55 g/cm³
MDL:	MFCD02681986
LogP:	4.72160

Publication Number	Title	Priority Date
WO-2021000935-A1	Hpk1 inhibitors and uses thereof	20190704
AU-2016283105-A1	4,6-pyrimidinylene derivatives and uses thereof	20150626
EP-3313530-A1	4,6-pyrimidinylene derivatives and uses thereof	20150626
JP-2018522866-A	4,6-Pyrimidinylene derivatives and their use	20150626
US-10695346-B2	4,6-pyrimidinylene derivatives and uses thereof	20150626

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Related Functional Groups

Indoles

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	414
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	334.96156
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	334.96156
Rotatable Bond Count:	2
Topological Polar Surface Area:	47.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9