4-Dodecylbenzenesulfonic acid

Catalog	DGS121653
CAS	121-65-3
Structure
Synonyms	P-Dodecylbenzenesulfonic acid
IUPAC Name	4-dodecylbenzenesulfonic acid
Molecular Weight	326.49
Molecular Formula	C18H30O3S
Canonical SMILES	CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI	InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
InChI Key	KWXICGTUELOLSQ-UHFFFAOYSA-N
Melting Point	82 °C
Flash Point	85 °F
Purity	95%
Density	1.06 g/mL at 20 °C (lit.)
Complexity	351
EC Number	204-489-3
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=C(C=C1)S(=O)(=O)O
MDL Number	MFCD00066677
Monoisotopic Mass	326.19156599
Rotatable Bond Count	12
Topological Polar Surface Area	62.8 Ų