Ethyl Benzenesulfonate - CAS 515-46-8

Catalog:	BB027490
Product Name:	Ethyl Benzenesulfonate
CAS:	515-46-8
Synonyms:	benzenesulfonic acid ethyl ester; ethyl benzenesulfonate

Technical Data

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Computed Properties

IUPAC Name:	ethyl benzenesulfonate
Description:	A sulfonate ester as potential genotoxic impurity in drug substances. It may exert genotoxic effects in bacterial and mammalian cell systems.
Molecular Weight:	186.23
Molecular Formula:	C8H10O3S
Canonical SMILES:	CCOS(=O)(=O)C1=CC=CC=C1
InChI:	InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI Key:	XDRMBCMMABGNMM-UHFFFAOYSA-N
Boiling Point:	283.8 °C
Density:	1.208 g/cm³
LogP:	2.49260

Publication Number	Title	Priority Date
CN-112782303-A	Quantitative determination method for trace genotoxic impurity trifluoromethanesulfonate in medicine	20201228
CN-112321428-A	Synthesis method of R- (+) -2- (4-hydroxyphenoxy) ethyl propionate	20201026
CN-112125930-A	Preparation method of aryl-containing bis-DOPO compound	20201016
CN-112142964-A	Modified polyester for high-light-transmittance coating and preparation method thereof	20201012
CN-112067723-A	UPLC-MS detection method of p-toluenesulfonate in medicine	20200918

PMID	Publication Date	Title	Journal
18359058	20080601	Fe(III) promoted LAS (linear alkylbenzenesulfonate) removal from waters	Chemosphere

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
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[1427004-19-0]
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[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.03506535
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.03506535
Rotatable Bond Count:	3
Topological Polar Surface Area:	51.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4