Dodecylbenzenesulfonic acid

Catalog	DGS27176870
CAS	27176-87-0
Structure
Synonyms	Alkylarylsulfonic acid; LABSA
IUPAC Name	2-dodecylbenzenesulfonic acid
Molecular Weight	326.49
Molecular Formula	C18H30O3S
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)
InChI Key	WBIQQQGBSDOWNP-UHFFFAOYSA-N
Boiling Point	82 °C
Melting Point	10 °C
Flash Point	85 °F
Density	1.06 g/mL at 20 °C (lit.)
Solubility	Soluble in water
Appearance	Brown or tan solid
Complexity	359
EC Number	248-289-4
Exact Mass	326.19156599
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
MDL Number	MFCD00066677
Monoisotopic Mass	326.19156599
Rotatable Bond Count	12
Topological Polar Surface Area	62.8 Ų
XLogP3-AA	6.9