1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid

C20H25O7PS — CID 57311418

IUPAC1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid
SMILESCC(C)=Cc1cccc(OOP(=O)(O)C(CCCc2ccccc2)S(=O)(=O)O)c1
InChIInChI=1S/C20H25O7PS/c1-16(2)14-18-11-6-12-19(15-18)26-27-28(21,22)20(29(23,24)25)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15,20H,7,10,13H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyQZMDMAPPTFJKGQ-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.84
Rot. Bonds10

About 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid

1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid (PubChem CID 57311418) has the molecular formula C20H25O7PS and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid
PubChem CID57311418
Molecular FormulaC20H25O7PS
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid
SMILESCC(C)=Cc1cccc(OOP(=O)(O)C(CCCc2ccccc2)S(=O)(=O)O)c1
InChIInChI=1S/C20H25O7PS/c1-16(2)14-18-11-6-12-19(15-18)26-27-28(21,22)20(29(23,24)25)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15,20H,7,10,13H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyQZMDMAPPTFJKGQ-UHFFFAOYSA-N
XLogP4.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid?
The IUPAC name of 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid (CID 57311418) is 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid.
What is the SMILES notation for 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid?
The canonical SMILES for 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid is CC(C)=Cc1cccc(OOP(=O)(O)C(CCCc2ccccc2)S(=O)(=O)O)c1.
What is the InChIKey of 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid?
The InChIKey is QZMDMAPPTFJKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O7PS/c1-16(2)14-18-11-6-12-19(15-18)26-27-28(21,22)20(29(23,24)25)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15,20H,7,10,13H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid?
1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid has a molecular weight of 440.45 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid is sourced from PubChem (CID 57311418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).