1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid

C22H41O6PS — CID 54163485

IUPAC1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCCOP(=O)(COC)C(CCCC=C(C)CCC=C(C)CCC=C(C)C)S(=O)(=O)O
InChIInChI=1S/C22H41O6PS/c1-7-28-29(23,18-27-6)22(30(24,25)26)17-9-8-13-20(4)15-11-16-21(5)14-10-12-19(2)3/h12-13,16,22H,7-11,14-15,17-18H2,1-6H3,(H,24,25,26)
InChIKeyOQAULYRWUGAJJW-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.71
Rot. Bonds16

About 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid

1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (PubChem CID 54163485) has the molecular formula C22H41O6PS and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.

Molecular Properties

Compound Name1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
PubChem CID54163485
Molecular FormulaC22H41O6PS
Molecular Weight464.61 g/mol
Exact Mass464.24
IUPAC Name1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCCOP(=O)(COC)C(CCCC=C(C)CCC=C(C)CCC=C(C)C)S(=O)(=O)O
InChIInChI=1S/C22H41O6PS/c1-7-28-29(23,18-27-6)22(30(24,25)26)17-9-8-13-20(4)15-11-16-21(5)14-10-12-19(2)3/h12-13,16,22H,7-11,14-15,17-18H2,1-6H3,(H,24,25,26)
InChIKeyOQAULYRWUGAJJW-UHFFFAOYSA-N
XLogP6.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54018313
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
CID 10024415
(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 10604896
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
13-diethoxyphosphoryl-13-dimethoxyphosphoryl-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
CID 76837083
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The IUPAC name of 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (CID 54163485) is 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.
What is the SMILES notation for 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The canonical SMILES for 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is CCOP(=O)(COC)C(CCCC=C(C)CCC=C(C)CCC=C(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The InChIKey is OQAULYRWUGAJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41O6PS/c1-7-28-29(23,18-27-6)22(30(24,25)26)17-9-8-13-20(4)15-11-16-21(5)14-10-12-19(2)3/h12-13,16,22H,7-11,14-15,17-18H2,1-6H3,(H,24,25,26).
What are the key properties of 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid has a molecular weight of 464.61 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is sourced from PubChem (CID 54163485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).