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Methyl 2-Dodecylbenzenesulfonate

CAT: 0572-TRC-M329345-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M329345-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52319-06-9
Synonyms
Methyl Dodecylbenzenesulfonate
Hazard Statement
No Data Available
Smiles
COS(=O)([2H])=O.CCCCCCCCCCCC[2H].C1=CC=CC=C1
InChI
InChI=1S/C12H26.C6H6.CH4O3S/c1-3-5-7-9-11-12-10-8-6-4-2;1-2-4-6-5-3-1;1-4-5(2)3/h3-12H2,1-2H3;1-6H;5H,1H3/i1D;;5D
Shipping Conditions
Room Temperature

Chemical Information

Methyl dodecylbenzenesulphonate
CAS Number52319-06-9
PubChem CID6365495
IUPAC Namemethyl 2-dodecylbenzenesulfonate
Molecular FormulaC19H32O3S
Molecular Weight340.5
XLogP7.4
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Heavy Atom Count23
Formal Charge0
Complexity373
SMILES
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)OC
InChI
InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22-2/h13-14,16-17H,3-12,15H2,1-2H3
InChIKey
AIXYHMWIAPSTQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl dodecylbenzenesulphonate
CAS: 52319-06-9
CID: 6365495
Formula: C19H32O3S
MW: 340.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP37.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count13
Exact Mass340.20721605
Monoisotopic Mass340.20721605
Topological Polar Surface Area51.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity373
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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