1-diethoxyphosphorylethanesulfinate

C6H14O5PS- — CID 56979601

IUPAC1-diethoxyphosphorylethanesulfinate
SMILESCCOP(=O)(OCC)C(C)S(=O)[O-]
InChIInChI=1S/C6H15O5PS/c1-4-10-12(7,11-5-2)6(3)13(8)9/h6H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeyQTZHYODKYQRNPG-UHFFFAOYSA-M
MW229.21 g/mol
LogP1.48
Rot. Bonds6

About 1-diethoxyphosphorylethanesulfinate

1-diethoxyphosphorylethanesulfinate (PubChem CID 56979601) has the molecular formula C6H14O5PS- and a molecular weight of 229.21 g/mol. Its IUPAC name is 1-diethoxyphosphorylethanesulfinate.

Molecular Properties

Compound Name1-diethoxyphosphorylethanesulfinate
PubChem CID56979601
Molecular FormulaC6H14O5PS-
Molecular Weight229.21 g/mol
Exact Mass229.03
IUPAC Name1-diethoxyphosphorylethanesulfinate
SMILESCCOP(=O)(OCC)C(C)S(=O)[O-]
InChIInChI=1S/C6H15O5PS/c1-4-10-12(7,11-5-2)6(3)13(8)9/h6H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeyQTZHYODKYQRNPG-UHFFFAOYSA-M
XLogP1.48
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethanesulfinate?
The IUPAC name of 1-diethoxyphosphorylethanesulfinate (CID 56979601) is 1-diethoxyphosphorylethanesulfinate.
What is the SMILES notation for 1-diethoxyphosphorylethanesulfinate?
The canonical SMILES for 1-diethoxyphosphorylethanesulfinate is CCOP(=O)(OCC)C(C)S(=O)[O-].
What is the InChIKey of 1-diethoxyphosphorylethanesulfinate?
The InChIKey is QTZHYODKYQRNPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15O5PS/c1-4-10-12(7,11-5-2)6(3)13(8)9/h6H,4-5H2,1-3H3,(H,8,9)/p-1.
What are the key properties of 1-diethoxyphosphorylethanesulfinate?
1-diethoxyphosphorylethanesulfinate has a molecular weight of 229.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethanesulfinate is sourced from PubChem (CID 56979601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).