3-Isopropylbenzenesulfonyl Chloride - CAS 71530-58-0

Catalog:	BB034418
Product Name:	3-Isopropylbenzenesulfonyl Chloride
CAS:	71530-58-0
Synonyms:	3-propan-2-ylbenzenesulfonyl chloride; 3-propan-2-ylbenzenesulfonyl chloride

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Computed Properties

IUPAC Name:	3-propan-2-ylbenzenesulfonyl chloride
Description:	3-Isopropylbenzenesulfonyl Chloride (CAS# 71530-58-0) is a useful research chemical.
Molecular Weight:	218.70
Molecular Formula:	C9H11ClO2S
Canonical SMILES:	CC(C)C1=CC(=CC=C1)S(=O)(=O)Cl
InChI:	InChI=1S/C9H11ClO2S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3
InChI Key:	ZFVRVVPYKFLHAE-UHFFFAOYSA-N
Boiling Point:	290 °C at 760 mmHg
Density:	1.241 g/cm³
MDL:	MFCD09730000
LogP:	3.81830

Publication Number	Title	Priority Date
WO-2021165346-A1	Gcn2 modulator compounds	20200217
WO-2021123237-A1	2-amino-n-(amino-oxo-aryl-lambda6-sulfanylidene)acetamide compounds and their therapeutic use	20191219
WO-2017106607-A1	Polycyclic tlr7/8 antagonists and use thereof in the treatment of immune disorders	20151217
CN-105085450-A	Benzofuran derivatives, and preparation method and therapeutic action thereof	20150914
AU-2011204518-A1	Novel benzoic pyrrolopyridine derivatives	20100108

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Related Functional Groups

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.0168285
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	218.0168285
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2