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2-Dodecylbenzenesulphonic Acid

CAT: 1596-AR-B06550-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B06550-01Size:10 Units
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CAS Number
47221-31-8
Synonyms
2-Dodecylbenzenesulfonic acid
Molecular Formula
C18H30O3S
Molecular Weight
326.50
API Name
Benzenesulfonic acid

Chemical Information

Dodecylbenzenesulphonic acid

2-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.

CAS Number47221-31-8
PubChem CID25457
IUPAC Name2-dodecylbenzenesulfonic acid
Molecular FormulaC18H30O3S
Molecular Weight326.5
XLogP6.9
Topological Polar Surface Area62.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Heavy Atom Count22
Formal Charge0
Complexity359
SMILES
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
InChIKey
WBIQQQGBSDOWNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dodecylbenzenesulphonic acid
CAS: 47221-31-8
CID: 25457
Formula: C18H30O3S
MW: 326.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.5
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Exact Mass326.19156599
Monoisotopic Mass326.19156599
Topological Polar Surface Area62.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity359
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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