propan-2-yl 1-diethoxyphosphorylethanesulfonate

C9H21O6PS — CID 86673312

IUPACpropan-2-yl 1-diethoxyphosphorylethanesulfonate
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C9H21O6PS/c1-6-13-16(10,14-7-2)9(5)17(11,12)15-8(3)4/h8-9H,6-7H2,1-5H3
InChIKeyGPWDBFYQACQJOQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.35
Rot. Bonds8

About propan-2-yl 1-diethoxyphosphorylethanesulfonate

propan-2-yl 1-diethoxyphosphorylethanesulfonate (PubChem CID 86673312) has the molecular formula C9H21O6PS and a molecular weight of 288.30 g/mol. Its IUPAC name is propan-2-yl 1-diethoxyphosphorylethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 1-diethoxyphosphorylethanesulfonate
PubChem CID86673312
Molecular FormulaC9H21O6PS
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Namepropan-2-yl 1-diethoxyphosphorylethanesulfonate
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C9H21O6PS/c1-6-13-16(10,14-7-2)9(5)17(11,12)15-8(3)4/h8-9H,6-7H2,1-5H3
InChIKeyGPWDBFYQACQJOQ-UHFFFAOYSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.35
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 propan-2-yl 1-diethoxyphosphorylethanesulfonate?
The IUPAC name of propan-2-yl 1-diethoxyphosphorylethanesulfonate (CID 86673312) is propan-2-yl 1-diethoxyphosphorylethanesulfonate.
What is the SMILES notation for propan-2-yl 1-diethoxyphosphorylethanesulfonate?
The canonical SMILES for propan-2-yl 1-diethoxyphosphorylethanesulfonate is CCOP(=O)(OCC)C(C)S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 1-diethoxyphosphorylethanesulfonate?
The InChIKey is GPWDBFYQACQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O6PS/c1-6-13-16(10,14-7-2)9(5)17(11,12)15-8(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 1-diethoxyphosphorylethanesulfonate?
propan-2-yl 1-diethoxyphosphorylethanesulfonate has a molecular weight of 288.30 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-diethoxyphosphorylethanesulfonate is sourced from PubChem (CID 86673312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).