methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate

C4H9O7PS2 — CID 130464284

IUPACmethyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate
SMILESCOS(=O)(=O)C(CP=O)OS(C)(=O)=O
InChIInChI=1S/C4H9O7PS2/c1-10-14(8,9)4(3-12-5)11-13(2,6)7/h4H,3H2,1-2H3
InChIKeyZQATXZNEQUZFCI-UHFFFAOYSA-N
MW264.22 g/mol
LogP-0.44
Rot. Bonds6

About methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate

methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate (PubChem CID 130464284) has the molecular formula C4H9O7PS2 and a molecular weight of 264.22 g/mol. Its IUPAC name is methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate.

Molecular Properties

Compound Namemethyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate
PubChem CID130464284
Molecular FormulaC4H9O7PS2
Molecular Weight264.22 g/mol
Exact Mass263.95
IUPAC Namemethyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate
SMILESCOS(=O)(=O)C(CP=O)OS(C)(=O)=O
InChIInChI=1S/C4H9O7PS2/c1-10-14(8,9)4(3-12-5)11-13(2,6)7/h4H,3H2,1-2H3
InChIKeyZQATXZNEQUZFCI-UHFFFAOYSA-N
XLogP-0.44
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-methylsulfonyloxy-2-phosphorosoethanesulfonate?
The IUPAC name of methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate (CID 130464284) is methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate.
What is the SMILES notation for methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate?
The canonical SMILES for methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate is COS(=O)(=O)C(CP=O)OS(C)(=O)=O.
What is the InChIKey of methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate?
The InChIKey is ZQATXZNEQUZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O7PS2/c1-10-14(8,9)4(3-12-5)11-13(2,6)7/h4H,3H2,1-2H3.
What are the key properties of methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate?
methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate has a molecular weight of 264.22 g/mol, XLogP of -0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfonyloxy-2-phosphorosoethanesulfonate is sourced from PubChem (CID 130464284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).