[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol

C17H21O4PS — CID 122435091

IUPAC[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol
SMILESCC(C)OP(O)(=S)OCc1cc(CO)cc(-c2ccccc2)c1
InChIInChI=1S/C17H21O4PS/c1-13(2)21-22(19,23)20-12-15-8-14(11-18)9-17(10-15)16-6-4-3-5-7-16/h3-10,13,18H,11-12H2,1-2H3,(H,19,23)
InChIKeyJGQLBQUAHACXFU-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.00
Rot. Bonds7

About [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol

[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol (PubChem CID 122435091) has the molecular formula C17H21O4PS and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol.

Molecular Properties

Compound Name[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol
PubChem CID122435091
Molecular FormulaC17H21O4PS
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol
SMILESCC(C)OP(O)(=S)OCc1cc(CO)cc(-c2ccccc2)c1
InChIInChI=1S/C17H21O4PS/c1-13(2)21-22(19,23)20-12-15-8-14(11-18)9-17(10-15)16-6-4-3-5-7-16/h3-10,13,18H,11-12H2,1-2H3,(H,19,23)
InChIKeyJGQLBQUAHACXFU-UHFFFAOYSA-N
XLogP4.00
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol?
The IUPAC name of [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol (CID 122435091) is [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol.
What is the SMILES notation for [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol?
The canonical SMILES for [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol is CC(C)OP(O)(=S)OCc1cc(CO)cc(-c2ccccc2)c1.
What is the InChIKey of [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol?
The InChIKey is JGQLBQUAHACXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4PS/c1-13(2)21-22(19,23)20-12-15-8-14(11-18)9-17(10-15)16-6-4-3-5-7-16/h3-10,13,18H,11-12H2,1-2H3,(H,19,23).
What are the key properties of [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol?
[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol has a molecular weight of 352.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol is sourced from PubChem (CID 122435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).