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CAS Number

80755-67-5

Chemical Information

3,6,9,12,15-Pentaoxahexadecan-1-ol, 1-(4-methylbenzenesulfonate)

CAS Number	80755-67-5
PubChem CID	10341292
IUPAC Name	2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
Molecular Formula	C18H30O8S
Molecular Weight	406.5
XLogP	0.7
Topological Polar Surface Area	97.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Heavy Atom Count	27
Formal Charge	0
Complexity	429

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOCCOC

InChI

InChI=1S/C18H30O8S/c1-17-3-5-18(6-4-17)27(19,20)26-16-15-25-14-13-24-12-11-23-10-9-22-8-7-21-2/h3-6H,7-16H2,1-2H3

InChIKey

ARGVXLRPEZMWEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80755-67-5

CID: 10341292

Formula: C18H30O8S

MW: 406.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	406.5
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Exact Mass	406.16613908
Monoisotopic Mass	406.16613908
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes