methyl di(propan-2-yloxy)phosphorylmethanesulfonate

C8H19O6PS — CID 90222371

IUPACmethyl di(propan-2-yloxy)phosphorylmethanesulfonate
SMILESCOS(=O)(=O)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C8H19O6PS/c1-7(2)13-15(9,14-8(3)4)6-16(10,11)12-5/h7-8H,6H2,1-5H3
InChIKeyZDWQJVFMQGFJDH-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.96
Rot. Bonds7

About methyl di(propan-2-yloxy)phosphorylmethanesulfonate

methyl di(propan-2-yloxy)phosphorylmethanesulfonate (PubChem CID 90222371) has the molecular formula C8H19O6PS and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl di(propan-2-yloxy)phosphorylmethanesulfonate.

Molecular Properties

Compound Namemethyl di(propan-2-yloxy)phosphorylmethanesulfonate
PubChem CID90222371
Molecular FormulaC8H19O6PS
Molecular Weight274.27 g/mol
Exact Mass274.06
IUPAC Namemethyl di(propan-2-yloxy)phosphorylmethanesulfonate
SMILESCOS(=O)(=O)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C8H19O6PS/c1-7(2)13-15(9,14-8(3)4)6-16(10,11)12-5/h7-8H,6H2,1-5H3
InChIKeyZDWQJVFMQGFJDH-UHFFFAOYSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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 methyl di(propan-2-yloxy)phosphorylmethanesulfonate?
The IUPAC name of methyl di(propan-2-yloxy)phosphorylmethanesulfonate (CID 90222371) is methyl di(propan-2-yloxy)phosphorylmethanesulfonate.
What is the SMILES notation for methyl di(propan-2-yloxy)phosphorylmethanesulfonate?
The canonical SMILES for methyl di(propan-2-yloxy)phosphorylmethanesulfonate is COS(=O)(=O)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of methyl di(propan-2-yloxy)phosphorylmethanesulfonate?
The InChIKey is ZDWQJVFMQGFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O6PS/c1-7(2)13-15(9,14-8(3)4)6-16(10,11)12-5/h7-8H,6H2,1-5H3.
What are the key properties of methyl di(propan-2-yloxy)phosphorylmethanesulfonate?
methyl di(propan-2-yloxy)phosphorylmethanesulfonate has a molecular weight of 274.27 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl di(propan-2-yloxy)phosphorylmethanesulfonate is sourced from PubChem (CID 90222371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).