1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate

C10H15O5PS — CID 22095295

IUPAC1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate
SMILESCC(SCOCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H15O5PS/c1-9(10-5-3-2-4-6-10)17-8-14-7-15-16(11,12)13/h2-6,9H,7-8H2,1H3,(H2,11,12,13)
InChIKeyFLRWTGGFWIVTOP-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.52
Rot. Bonds7

About 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate

1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate (PubChem CID 22095295) has the molecular formula C10H15O5PS and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate
PubChem CID22095295
Molecular FormulaC10H15O5PS
Molecular Weight278.27 g/mol
Exact Mass278.04
IUPAC Name1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate
SMILESCC(SCOCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H15O5PS/c1-9(10-5-3-2-4-6-10)17-8-14-7-15-16(11,12)13/h2-6,9H,7-8H2,1H3,(H2,11,12,13)
InChIKeyFLRWTGGFWIVTOP-UHFFFAOYSA-N
XLogP2.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate?
The IUPAC name of 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate (CID 22095295) is 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate.
What is the SMILES notation for 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate?
The canonical SMILES for 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate is CC(SCOCOP(=O)(O)O)c1ccccc1.
What is the InChIKey of 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate?
The InChIKey is FLRWTGGFWIVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O5PS/c1-9(10-5-3-2-4-6-10)17-8-14-7-15-16(11,12)13/h2-6,9H,7-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate?
1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate has a molecular weight of 278.27 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate is sourced from PubChem (CID 22095295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).