methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate

C14H20O7S — CID 23569655

IUPACmethyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
SMILESC=CCOCC(COc1ccccc1)OCOS(=O)(=O)OC
InChIInChI=1S/C14H20O7S/c1-3-9-18-10-14(20-12-21-22(15,16)17-2)11-19-13-7-5-4-6-8-13/h3-8,14H,1,9-12H2,2H3
InChIKeyFKWNOBRZJYWDAG-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.52
Rot. Bonds12

About methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate

methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate (PubChem CID 23569655) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate.

Molecular Properties

Compound Namemethyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
PubChem CID23569655
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Namemethyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
SMILESC=CCOCC(COc1ccccc1)OCOS(=O)(=O)OC
InChIInChI=1S/C14H20O7S/c1-3-9-18-10-14(20-12-21-22(15,16)17-2)11-19-13-7-5-4-6-8-13/h3-8,14H,1,9-12H2,2H3
InChIKeyFKWNOBRZJYWDAG-UHFFFAOYSA-N
XLogP1.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
CID 164786169
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
azane;methyl prop-2-enyl sulfate;toluene
CID 88614516
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
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-phenoxy-2-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59180583
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium
CID 101241508
CID 174846151
CID 174846151
1-methyl-4-(2-phenylmethoxypent-4-enoxy)benzene
CID 21317630
2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propan-1-ol
CID 171850384

Frequently Asked Questions

What is the IUPAC name of methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate?
The IUPAC name of methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate (CID 23569655) is methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate.
What is the SMILES notation for methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate?
The canonical SMILES for methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate is C=CCOCC(COc1ccccc1)OCOS(=O)(=O)OC.
What is the InChIKey of methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate?
The InChIKey is FKWNOBRZJYWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7S/c1-3-9-18-10-14(20-12-21-22(15,16)17-2)11-19-13-7-5-4-6-8-13/h3-8,14H,1,9-12H2,2H3.
What are the key properties of methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate?
methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate has a molecular weight of 332.37 g/mol, XLogP of 1.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate is sourced from PubChem (CID 23569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).