[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate

C15H25O7PS — CID 154191655

IUPAC[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
SMILESCCOC(OCC)P(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C15H25O7PS/c1-5-19-15(20-6-2)23(16,21-7-3)12-22-24(17,18)14-10-8-13(4)9-11-14/h8-11,15H,5-7,12H2,1-4H3
InChIKeyVIRLJMNFQLVNQJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.33
Rot. Bonds11

About [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate

[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate (PubChem CID 154191655) has the molecular formula C15H25O7PS and a molecular weight of 380.40 g/mol. Its IUPAC name is [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
PubChem CID154191655
Molecular FormulaC15H25O7PS
Molecular Weight380.40 g/mol
Exact Mass380.11
IUPAC Name[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
SMILESCCOC(OCC)P(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C15H25O7PS/c1-5-19-15(20-6-2)23(16,21-7-3)12-22-24(17,18)14-10-8-13(4)9-11-14/h8-11,15H,5-7,12H2,1-4H3
InChIKeyVIRLJMNFQLVNQJ-UHFFFAOYSA-N
XLogP3.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
diethylphosphorylmethyl 4-methylbenzenesulfonate
CID 156816853
2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 138597163
3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine
CID 14362835
[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 166556148
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835
[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 102120992
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 88658004
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate (CID 154191655) is [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate is CCOC(OCC)P(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate?
The InChIKey is VIRLJMNFQLVNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O7PS/c1-5-19-15(20-6-2)23(16,21-7-3)12-22-24(17,18)14-10-8-13(4)9-11-14/h8-11,15H,5-7,12H2,1-4H3.
What are the key properties of [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate?
[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate has a molecular weight of 380.40 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154191655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).