hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid

C20H33O6PS — CID 155685335

IUPAChexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid
SMILESCCCCCC=O.COc1ccc(CSP(=O)(O)OCC2CCC(C)O2)cc1
InChIInChI=1S/C14H21O5PS.C6H12O/c1-11-3-6-14(19-11)9-18-20(15,16)21-10-12-4-7-13(17-2)8-5-12;1-2-3-4-5-6-7/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,15,16);6H,2-5H2,1H3
InChIKeyONFBHAJUCCYHTD-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.38
Rot. Bonds11

About hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid

hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid (PubChem CID 155685335) has the molecular formula C20H33O6PS and a molecular weight of 432.52 g/mol. Its IUPAC name is hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid.

Molecular Properties

Compound Namehexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid
PubChem CID155685335
Molecular FormulaC20H33O6PS
Molecular Weight432.52 g/mol
Exact Mass432.17
IUPAC Namehexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid
SMILESCCCCCC=O.COc1ccc(CSP(=O)(O)OCC2CCC(C)O2)cc1
InChIInChI=1S/C14H21O5PS.C6H12O/c1-11-3-6-14(19-11)9-18-20(15,16)21-10-12-4-7-13(17-2)8-5-12;1-2-3-4-5-6-7/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,15,16);6H,2-5H2,1H3
InChIKeyONFBHAJUCCYHTD-UHFFFAOYSA-N
XLogP5.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid?
The IUPAC name of hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid (CID 155685335) is hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid.
What is the SMILES notation for hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid?
The canonical SMILES for hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid is CCCCCC=O.COc1ccc(CSP(=O)(O)OCC2CCC(C)O2)cc1.
What is the InChIKey of hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid?
The InChIKey is ONFBHAJUCCYHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5PS.C6H12O/c1-11-3-6-14(19-11)9-18-20(15,16)21-10-12-4-7-13(17-2)8-5-12;1-2-3-4-5-6-7/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,15,16);6H,2-5H2,1H3.
What are the key properties of hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid?
hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid has a molecular weight of 432.52 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid is sourced from PubChem (CID 155685335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).