amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate

C21H36NO7PS — CID 91386682

IUPACamino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
SMILESC=CCOCC(COc1ccc(CCCCCCCCC)cc1)OPOS(=O)(=O)ON
InChIInChI=1S/C21H36NO7PS/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)26-18-21(17-25-16-4-2)27-30-29-31(23,24)28-22/h4,12-15,21,30H,2-3,5-11,16-18,22H2,1H3
InChIKeyXSRKZMSXAUPKPY-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.61
Rot. Bonds20

About amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate

amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate (PubChem CID 91386682) has the molecular formula C21H36NO7PS and a molecular weight of 477.56 g/mol. Its IUPAC name is amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate.

Molecular Properties

Compound Nameamino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
PubChem CID91386682
Molecular FormulaC21H36NO7PS
Molecular Weight477.56 g/mol
Exact Mass477.20
IUPAC Nameamino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
SMILESC=CCOCC(COc1ccc(CCCCCCCCC)cc1)OPOS(=O)(=O)ON
InChIInChI=1S/C21H36NO7PS/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)26-18-21(17-25-16-4-2)27-30-29-31(23,24)28-22/h4,12-15,21,30H,2-3,5-11,16-18,22H2,1H3
InChIKeyXSRKZMSXAUPKPY-UHFFFAOYSA-N
XLogP4.61
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
CID 158921135
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
CID 58827406
CID 58827406
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
bis(4-pentylphenyl) sulfate
CID 69378529

Frequently Asked Questions

What is the IUPAC name of amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate?
The IUPAC name of amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate (CID 91386682) is amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate.
What is the SMILES notation for amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate?
The canonical SMILES for amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate is C=CCOCC(COc1ccc(CCCCCCCCC)cc1)OPOS(=O)(=O)ON.
What is the InChIKey of amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate?
The InChIKey is XSRKZMSXAUPKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO7PS/c1-3-5-6-7-8-9-10-11-19-12-14-20(15-13-19)26-18-21(17-25-16-4-2)27-30-29-31(23,24)28-22/h4,12-15,21,30H,2-3,5-11,16-18,22H2,1H3.
What are the key properties of amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate?
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate has a molecular weight of 477.56 g/mol, XLogP of 4.61, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate is sourced from PubChem (CID 91386682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).