2-Dodecylbenzenesulfonic acid

Synonyms: Dodecylbenzenesulphonic acid, "Dodecyl benzene sulfonic acid", "dodecyl benzenesulfonic acid", "Dodecylbenzene sulfonic acid", "o-dodecylbenzenesulfonic acid", "dodecylbenzenesulfonicacid", "dodecyl benzene sulphonic acid", "2-dodecylbenzenesulphonic acid", "2-dodecylbenzene-1-sulfonic acid"

Source: 2-Dodecylbenzenesulfonic acid is used to make detergents.

Identifiers:

IUPAC Name: 2-dodecylbenzenesulfonic acid
CAS Number: 27176-87-0
PubChem ID: 25457
InChiKey: WBIQQQGBSDOWNP-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

Structural Properties:

Molecular Formula: C₁₈H₃₀O₃S
Molecular Weight: 326,500

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 22

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Khalid, N. K., Devadasan, D., Aravind, U. K., & Aravindakumar, C. T. (2018). Screening and quantification of emerging contaminants in Periyar River, Kerala (India) by using high-resolution mass spectrometry (LC-Q-ToF-MS). Environmental monitoring and assessment, 190(6), 370.

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2D-structure

3D-structure