diethoxyphosphorylmethyl 4-methylbenzenesulfonate

C12H19O6PS — CID 4193599

IUPACdiethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyUOEFFQWLRUBDME-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.92
Rot. Bonds8

About diethoxyphosphorylmethyl 4-methylbenzenesulfonate

diethoxyphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 4193599) has the molecular formula C12H19O6PS and a molecular weight of 322.32 g/mol. Its IUPAC name is diethoxyphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namediethoxyphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID4193599
Molecular FormulaC12H19O6PS
Molecular Weight322.32 g/mol
Exact Mass322.06
IUPAC Namediethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyUOEFFQWLRUBDME-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of diethoxyphosphorylmethyl 4-methylbenzenesulfonate (CID 4193599) is diethoxyphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for diethoxyphosphorylmethyl 4-methylbenzenesulfonate is CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is UOEFFQWLRUBDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
diethoxyphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 322.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).