2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde

C21H19O6PS — CID 58610879

IUPAC2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde
SMILESCc1ccc(S(=O)(=O)P(Oc2ccccc2C=O)Oc2ccccc2CO)cc1
InChIInChI=1S/C21H19O6PS/c1-16-10-12-19(13-11-16)29(24,25)28(26-20-8-4-2-6-17(20)14-22)27-21-9-5-3-7-18(21)15-23/h2-14,23H,15H2,1H3
InChIKeyKKMDWTQWFMJDHF-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.46
Rot. Bonds8

About 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde

2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde (PubChem CID 58610879) has the molecular formula C21H19O6PS and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde
PubChem CID58610879
Molecular FormulaC21H19O6PS
Molecular Weight430.42 g/mol
Exact Mass430.06
IUPAC Name2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde
SMILESCc1ccc(S(=O)(=O)P(Oc2ccccc2C=O)Oc2ccccc2CO)cc1
InChIInChI=1S/C21H19O6PS/c1-16-10-12-19(13-11-16)29(24,25)28(26-20-8-4-2-6-17(20)14-22)27-21-9-5-3-7-18(21)15-23/h2-14,23H,15H2,1H3
InChIKeyKKMDWTQWFMJDHF-UHFFFAOYSA-N
XLogP4.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde?
The IUPAC name of 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde (CID 58610879) is 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde.
What is the SMILES notation for 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde?
The canonical SMILES for 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde is Cc1ccc(S(=O)(=O)P(Oc2ccccc2C=O)Oc2ccccc2CO)cc1.
What is the InChIKey of 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde?
The InChIKey is KKMDWTQWFMJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O6PS/c1-16-10-12-19(13-11-16)29(24,25)28(26-20-8-4-2-6-17(20)14-22)27-21-9-5-3-7-18(21)15-23/h2-14,23H,15H2,1H3.
What are the key properties of 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde?
2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde has a molecular weight of 430.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)phenoxy]-(4-methylphenyl)sulfonylphosphanyl]oxybenzaldehyde is sourced from PubChem (CID 58610879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).