acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid

C20H36NO8PS — CID 67858847

IUPACacetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
SMILESCC(N)=O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=P(O)(O)O
InChIInChI=1S/C18H28O3S.C2H5NO.H3O4P/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2(3)4;1-5(2,3)4/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1H3,(H2,3,4);(H3,1,2,3,4)
InChIKeyZYTNGBSVXSUXCC-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.02
Rot. Bonds10

About acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid

acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid (PubChem CID 67858847) has the molecular formula C20H36NO8PS and a molecular weight of 481.55 g/mol. Its IUPAC name is acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid.

Molecular Properties

Compound Nameacetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
PubChem CID67858847
Molecular FormulaC20H36NO8PS
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Nameacetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
SMILESCC(N)=O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=P(O)(O)O
InChIInChI=1S/C18H28O3S.C2H5NO.H3O4P/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2(3)4;1-5(2,3)4/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1H3,(H2,3,4);(H3,1,2,3,4)
InChIKeyZYTNGBSVXSUXCC-UHFFFAOYSA-N
XLogP3.02
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301

Frequently Asked Questions

What is the IUPAC name of acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid?
The IUPAC name of acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid (CID 67858847) is acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid.
What is the SMILES notation for acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid?
The canonical SMILES for acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid is CC(N)=O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=P(O)(O)O.
What is the InChIKey of acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid?
The InChIKey is ZYTNGBSVXSUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C2H5NO.H3O4P/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2(3)4;1-5(2,3)4/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1H3,(H2,3,4);(H3,1,2,3,4).
What are the key properties of acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid?
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid has a molecular weight of 481.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid is sourced from PubChem (CID 67858847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).