azanium;nonyl sulfate;phenol

C15H29NO5S — CID 18950369

IUPACazanium;nonyl sulfate;phenol
SMILESCCCCCCCCCOS(=O)(=O)[O-].Oc1ccccc1.[NH4+]
InChIInChI=1S/C9H20O4S.C6H6O.H3N/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;7-6-4-2-1-3-5-6;/h2-9H2,1H3,(H,10,11,12);1-5,7H;1H3
InChIKeyNFPJSLXMBFCLDV-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.98
Rot. Bonds9

About azanium;nonyl sulfate;phenol

azanium;nonyl sulfate;phenol (PubChem CID 18950369) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is azanium;nonyl sulfate;phenol.

Molecular Properties

Compound Nameazanium;nonyl sulfate;phenol
PubChem CID18950369
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Nameazanium;nonyl sulfate;phenol
SMILESCCCCCCCCCOS(=O)(=O)[O-].Oc1ccccc1.[NH4+]
InChIInChI=1S/C9H20O4S.C6H6O.H3N/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;7-6-4-2-1-3-5-6;/h2-9H2,1H3,(H,10,11,12);1-5,7H;1H3
InChIKeyNFPJSLXMBFCLDV-UHFFFAOYSA-N
XLogP3.98
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

trisodium;dodecyl sulfate;benzoate
CID 172740114
sodium;dodecyl sulfate;2-octylphenol
CID 158385369
azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
pentaazanium;dodecyl sulfate;ethanolate
CID 140995378
triazanium;dodecyl sulfate;ethanolate
CID 140986247
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
calcium nonyl sulfate
CID 101286747
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of azanium;nonyl sulfate;phenol?
The IUPAC name of azanium;nonyl sulfate;phenol (CID 18950369) is azanium;nonyl sulfate;phenol.
What is the SMILES notation for azanium;nonyl sulfate;phenol?
The canonical SMILES for azanium;nonyl sulfate;phenol is CCCCCCCCCOS(=O)(=O)[O-].Oc1ccccc1.[NH4+].
What is the InChIKey of azanium;nonyl sulfate;phenol?
The InChIKey is NFPJSLXMBFCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S.C6H6O.H3N/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;7-6-4-2-1-3-5-6;/h2-9H2,1H3,(H,10,11,12);1-5,7H;1H3.
What are the key properties of azanium;nonyl sulfate;phenol?
azanium;nonyl sulfate;phenol has a molecular weight of 335.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;nonyl sulfate;phenol is sourced from PubChem (CID 18950369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).