methanesulfonic acid;methylphosphonic acid;nitromethane

C3H12NO8PS — CID 159871044

IUPACmethanesulfonic acid;methylphosphonic acid;nitromethane
SMILESCP(=O)(O)O.CS(=O)(=O)O.C[N+](=O)[O-]
InChIInChI=1S/CH3NO2.CH5O3P.CH4O3S/c1-2(3)4;2*1-5(2,3)4/h1H3;1H3,(H2,2,3,4);1H3,(H,2,3,4)
InChIKeyAQOIQSMUDOHVDX-UHFFFAOYSA-N
MW253.17 g/mol
LogP-0.81
Rot. Bonds

About methanesulfonic acid;methylphosphonic acid;nitromethane

methanesulfonic acid;methylphosphonic acid;nitromethane (PubChem CID 159871044) has the molecular formula C3H12NO8PS and a molecular weight of 253.17 g/mol. Its IUPAC name is methanesulfonic acid;methylphosphonic acid;nitromethane.

Molecular Properties

Compound Namemethanesulfonic acid;methylphosphonic acid;nitromethane
PubChem CID159871044
Molecular FormulaC3H12NO8PS
Molecular Weight253.17 g/mol
Exact Mass253.00
IUPAC Namemethanesulfonic acid;methylphosphonic acid;nitromethane
SMILESCP(=O)(O)O.CS(=O)(=O)O.C[N+](=O)[O-]
InChIInChI=1S/CH3NO2.CH5O3P.CH4O3S/c1-2(3)4;2*1-5(2,3)4/h1H3;1H3,(H2,2,3,4);1H3,(H,2,3,4)
InChIKeyAQOIQSMUDOHVDX-UHFFFAOYSA-N
XLogP-0.81
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;nitric acid;sulfuric acid;hydrobromide;hydrochloride
CID 159704639
ethene;nitromethane
CID 161480182
nitro sulfo hydrogen phosphate
CID 154295491
silver;phosphoric acid;nitrate;hydrochloride
CID 174586794
sodium;methanesulfonic acid;methanolate
CID 162335576
methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride
CID 159037040
dinitro hydrogen phosphate
CID 18673450
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453
methanesulfonic acid;hydrate
CID 87278985
methane;methanesulfonic acid
CID 87535456
hydron;methanesulfonic acid
CID 19767432
methanesulfonic acid;stibane
CID 173129060

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methylphosphonic acid;nitromethane?
The IUPAC name of methanesulfonic acid;methylphosphonic acid;nitromethane (CID 159871044) is methanesulfonic acid;methylphosphonic acid;nitromethane.
What is the SMILES notation for methanesulfonic acid;methylphosphonic acid;nitromethane?
The canonical SMILES for methanesulfonic acid;methylphosphonic acid;nitromethane is CP(=O)(O)O.CS(=O)(=O)O.C[N+](=O)[O-].
What is the InChIKey of methanesulfonic acid;methylphosphonic acid;nitromethane?
The InChIKey is AQOIQSMUDOHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3NO2.CH5O3P.CH4O3S/c1-2(3)4;2*1-5(2,3)4/h1H3;1H3,(H2,2,3,4);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methylphosphonic acid;nitromethane?
methanesulfonic acid;methylphosphonic acid;nitromethane has a molecular weight of 253.17 g/mol, XLogP of -0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methylphosphonic acid;nitromethane is sourced from PubChem (CID 159871044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).