1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate

C13H19O7PS — CID 132518296

IUPAC1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C13H19O7PS/c1-5-18-21(14,19-6-2)11(3)20-22(15,16)13-9-7-12(17-4)8-10-13/h7-10H,3,5-6H2,1-2,4H3
InChIKeyMMRFEOOFFYMEDX-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.14
Rot. Bonds9

About 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate

1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate (PubChem CID 132518296) has the molecular formula C13H19O7PS and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate
PubChem CID132518296
Molecular FormulaC13H19O7PS
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(OC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C13H19O7PS/c1-5-18-21(14,19-6-2)11(3)20-22(15,16)13-9-7-12(17-4)8-10-13/h7-10H,3,5-6H2,1-2,4H3
InChIKeyMMRFEOOFFYMEDX-UHFFFAOYSA-N
XLogP3.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835
[[diethoxyphosphorylmethyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]amino]-trimethylsilane
CID 170607301
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 102323559
ethyl (Z)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220839
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-methoxy-N-(1-methoxyethenyl)benzenesulfonamide
CID 117059157
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene
CID 10643348
1-methoxy-4-(3-methylsulfonylprop-1-en-2-yl)benzene
CID 172676194

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate?
The IUPAC name of 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate (CID 132518296) is 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate.
What is the SMILES notation for 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate?
The canonical SMILES for 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate is C=C(OS(=O)(=O)c1ccc(OC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate?
The InChIKey is MMRFEOOFFYMEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O7PS/c1-5-18-21(14,19-6-2)11(3)20-22(15,16)13-9-7-12(17-4)8-10-13/h7-10H,3,5-6H2,1-2,4H3.
What are the key properties of 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate?
1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate has a molecular weight of 350.33 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethenyl 4-methoxybenzenesulfonate is sourced from PubChem (CID 132518296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).