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2D Structure
Also known as: 31691-97-1, Azanium;2-(4-nonylphenoxy)ethyl sulfate, Ammonium nonoxynol-4 sulfate, Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(4-nonylphenoxy)-, ammonium salt
Molecular Formula
C17H31NO5S
Molecular Weight
361.5  g/mol
InChI Key
RMCWGZGQNDVYCY-UHFFFAOYSA-N

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 Weight 361.5 g/mol
Molecular Formula C17H31NO5S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass361.19229426 g/mol
Monoisotopic Mass361.19229426 g/mol
Topological Polar Surface Area85 Ų
Heavy Atom Count24
Formal Charge0
Complexity356
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2