oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate

C12H15O9PS — CID 174447012

IUPACoxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate
SMILESO=P(OCC1CO1)(OC(c1ccccc1)C1CO1)OS(=O)(=O)O
InChIInChI=1S/C12H15O9PS/c13-22(21-23(14,15)16,19-7-10-6-17-10)20-12(11-8-18-11)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,14,15,16)
InChIKeyQRFJPCGRWSCZQX-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.49
Rot. Bonds9

About oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate

oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate (PubChem CID 174447012) has the molecular formula C12H15O9PS and a molecular weight of 366.28 g/mol. Its IUPAC name is oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate
PubChem CID174447012
Molecular FormulaC12H15O9PS
Molecular Weight366.28 g/mol
Exact Mass366.02
IUPAC Nameoxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate
SMILESO=P(OCC1CO1)(OC(c1ccccc1)C1CO1)OS(=O)(=O)O
InChIInChI=1S/C12H15O9PS/c13-22(21-23(14,15)16,19-7-10-6-17-10)20-12(11-8-18-11)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,14,15,16)
InChIKeyQRFJPCGRWSCZQX-UHFFFAOYSA-N
XLogP1.49
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate?
The IUPAC name of oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate (CID 174447012) is oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate.
What is the SMILES notation for oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate?
The canonical SMILES for oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate is O=P(OCC1CO1)(OC(c1ccccc1)C1CO1)OS(=O)(=O)O.
What is the InChIKey of oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate?
The InChIKey is QRFJPCGRWSCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O9PS/c13-22(21-23(14,15)16,19-7-10-6-17-10)20-12(11-8-18-11)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,14,15,16).
What are the key properties of oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate?
oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate has a molecular weight of 366.28 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl [oxiran-2-yl(phenyl)methyl] sulfo phosphate is sourced from PubChem (CID 174447012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).