propan-2-yl diethoxyphosphorylmethanesulfonate

C8H19O6PS — CID 15725975

IUPACpropan-2-yl diethoxyphosphorylmethanesulfonate
SMILESCCOP(=O)(CS(=O)(=O)OC(C)C)OCC
InChIInChI=1S/C8H19O6PS/c1-5-12-15(9,13-6-2)7-16(10,11)14-8(3)4/h8H,5-7H2,1-4H3
InChIKeyAOPXJIPTFPNSBM-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.96
Rot. Bonds8

About propan-2-yl diethoxyphosphorylmethanesulfonate

propan-2-yl diethoxyphosphorylmethanesulfonate (PubChem CID 15725975) has the molecular formula C8H19O6PS and a molecular weight of 274.27 g/mol. Its IUPAC name is propan-2-yl diethoxyphosphorylmethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl diethoxyphosphorylmethanesulfonate
PubChem CID15725975
Molecular FormulaC8H19O6PS
Molecular Weight274.27 g/mol
Exact Mass274.06
IUPAC Namepropan-2-yl diethoxyphosphorylmethanesulfonate
SMILESCCOP(=O)(CS(=O)(=O)OC(C)C)OCC
InChIInChI=1S/C8H19O6PS/c1-5-12-15(9,13-6-2)7-16(10,11)14-8(3)4/h8H,5-7H2,1-4H3
InChIKeyAOPXJIPTFPNSBM-UHFFFAOYSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.96
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 diethoxyphosphorylmethanesulfonate?
The IUPAC name of propan-2-yl diethoxyphosphorylmethanesulfonate (CID 15725975) is propan-2-yl diethoxyphosphorylmethanesulfonate.
What is the SMILES notation for propan-2-yl diethoxyphosphorylmethanesulfonate?
The canonical SMILES for propan-2-yl diethoxyphosphorylmethanesulfonate is CCOP(=O)(CS(=O)(=O)OC(C)C)OCC.
What is the InChIKey of propan-2-yl diethoxyphosphorylmethanesulfonate?
The InChIKey is AOPXJIPTFPNSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O6PS/c1-5-12-15(9,13-6-2)7-16(10,11)14-8(3)4/h8H,5-7H2,1-4H3.
What are the key properties of propan-2-yl diethoxyphosphorylmethanesulfonate?
propan-2-yl diethoxyphosphorylmethanesulfonate has a molecular weight of 274.27 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl diethoxyphosphorylmethanesulfonate is sourced from PubChem (CID 15725975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).