1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

azanium;2-(4-nonylphenoxy)ethyl sulfate

2.1.2 InChI

InChI=1S/C17H28O5S.H3N/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);1H3

2.1.3 InChI Key

RMCWGZGQNDVYCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[NH4+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31691-97-1

2. Azanium;2-(4-nonylphenoxy)ethyl Sulfate

3. Ammonium Nonoxynol-4 Sulfate

4. Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(4-nonylphenoxy)-, Ammonium Salt

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₁NO₅S
Molecular Weight	361.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	361.19229426 g/mol
Monoisotopic Mass	361.19229426 g/mol
Topological Polar Surface Area	85 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	356
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	2

Ammonium 2-(4-nonylphenoxy)ethyl Sulfate