2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate

C9H21O7PS — CID 54411771

IUPAC2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate
SMILESCCOCCCS(=O)(=O)OCCP(=O)(OC)OC
InChIInChI=1S/C9H21O7PS/c1-4-15-6-5-9-18(11,12)16-7-8-17(10,13-2)14-3/h4-9H2,1-3H3
InChIKeyVUQCZYYQNREFDR-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.25
Rot. Bonds11

About 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate

2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate (PubChem CID 54411771) has the molecular formula C9H21O7PS and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate.

Molecular Properties

Compound Name2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate
PubChem CID54411771
Molecular FormulaC9H21O7PS
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate
SMILESCCOCCCS(=O)(=O)OCCP(=O)(OC)OC
InChIInChI=1S/C9H21O7PS/c1-4-15-6-5-9-18(11,12)16-7-8-17(10,13-2)14-3/h4-9H2,1-3H3
InChIKeyVUQCZYYQNREFDR-UHFFFAOYSA-N
XLogP1.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate?
The IUPAC name of 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate (CID 54411771) is 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate.
What is the SMILES notation for 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate?
The canonical SMILES for 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate is CCOCCCS(=O)(=O)OCCP(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate?
The InChIKey is VUQCZYYQNREFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O7PS/c1-4-15-6-5-9-18(11,12)16-7-8-17(10,13-2)14-3/h4-9H2,1-3H3.
What are the key properties of 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate?
2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate has a molecular weight of 304.30 g/mol, XLogP of 1.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphorylethyl 3-ethoxypropane-1-sulfonate is sourced from PubChem (CID 54411771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).