CAS 13149-99-0 | Benzenesulfonic acid, octyl ester | CAS Number 13149-99-0

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13149-99-0 | Benzenesulfonic acid, octyl ester

CAS No: 13149-99-0 Catalog No: AG000WAW MDL No:

Product Description

Catalog Number:

AG000WAW

Chemical Name:

Benzenesulfonic acid, octyl ester

CAS Number:

13149-99-0

Molecular Formula:

C14H22O3S

Molecular Weight:

270.3877

IUPAC Name:

octyl benzenesulfonate

InChI:

InChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChI Key:

GVMDZMPQYYHMSV-UHFFFAOYSA-N

SMILES:

CCCCCCCCOS(=O)(=O)c1ccccc1

Properties

Complexity:

287

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

270.129g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

270.387g/mol

Monoisotopic Mass:

270.129g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

51.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.6

Literature

Title	Journal
Reaction of lithium diethylamide with an alkyl bromide and alkyl benzenesulfonate: origins of alkylation, elimination, and sulfonation.	The Journal of organic chemistry 20101217
Effect of ultrasound frequency on pulsed sonolytic degradation of octylbenzene sulfonic acid.	The journal of physical chemistry. B 20080124