methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate

C12H19O6PS — CID 156768430

IUPACmethyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
SMILESCCOP(=O)(Cc1ccccc1S(=O)(=O)OC)OCC
InChIInChI=1S/C12H19O6PS/c1-4-17-19(13,18-5-2)10-11-8-6-7-9-12(11)20(14,15)16-3/h6-9H,4-5,10H2,1-3H3
InChIKeyJXUSVBGTYUBGFO-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.79
Rot. Bonds8

About methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate

methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate (PubChem CID 156768430) has the molecular formula C12H19O6PS and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
PubChem CID156768430
Molecular FormulaC12H19O6PS
Molecular Weight322.32 g/mol
Exact Mass322.06
IUPAC Namemethyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
SMILESCCOP(=O)(Cc1ccccc1S(=O)(=O)OC)OCC
InChIInChI=1S/C12H19O6PS/c1-4-17-19(13,18-5-2)10-11-8-6-7-9-12(11)20(14,15)16-3/h6-9H,4-5,10H2,1-3H3
InChIKeyJXUSVBGTYUBGFO-UHFFFAOYSA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
CID 11436695
[ethoxy(ethyl)phosphoryl] 2-methylbenzenesulfonate
CID 174621975
1-(diethoxyphosphorylmethyl)phenanthrene
CID 141159184
methyl 2-[[2-(diethoxyphosphorylmethyl)phenyl]methylamino]propanoate
CID 19801625
methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate
CID 159081075
1-[[benzyl(ethoxy)phosphoryl]oxymethyl]-2-chlorobenzene
CID 173306298
2-(dimethoxyphosphorylmethyl)benzenethiol
CID 14265948
4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
CID 171779196
3-(diethoxyphosphorylmethyl)furan-2-carboxylic acid
CID 18414987
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate?
The IUPAC name of methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate (CID 156768430) is methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate.
What is the SMILES notation for methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate?
The canonical SMILES for methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate is CCOP(=O)(Cc1ccccc1S(=O)(=O)OC)OCC.
What is the InChIKey of methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate?
The InChIKey is JXUSVBGTYUBGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O6PS/c1-4-17-19(13,18-5-2)10-11-8-6-7-9-12(11)20(14,15)16-3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate?
methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate has a molecular weight of 322.32 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate is sourced from PubChem (CID 156768430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).