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28675-11-8

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Basic Information
CAS No.: 28675-11-8
Name: Sodium octylbenzene sulfonate
Molecular Structure:
Molecular Structure of 28675-11-8 (Sodium octylbenzene sulfonate)
Formula: C14H22 O3 S . Na
Molecular Weight: 292.36951
Synonyms: Benzenesulfonicacid, octyl-, sodium salt (6CI,7CI,8CI,9CI);Sodium n-octylbenzenesulfonate;Sodium octylbenzenesulfonate;
PSA: 65.58000
LogP: 4.57450
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Specification

The CAS registry number of Benzenesulfonic acid,octyl-, sodium salt (1:1) is 28675-11-8. This chemical is also named as Sodium octylbenzene sulfonate. In addition, its molecular formula is C14H21NaO3S and molecular weight is 292.36951. Its systematic name and IUPAC name are the same which is called sodium 2-octylbenzenesulfonate.

Properties computed from structure of Benzenesulfonic acid,octyl-, sodium salt (1:1) are: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 8; (4)Exact Mass: 292.11091; (5)MonoIsotopic Mass: 292.11091; (6)Topological Polar Surface Area: 65.6; (7)Heavy Atom Count: 19; (8)Formal Charge: 0; (9)Complexity: 311; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)c1ccccc1CCCCCCCC
(2)InChI: InChI=1/C14H22O3S.Na/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);/q;+1/p-1
(3)InChIKey: PFIOPNYSBSJFJJ-REWHXWOFAO