methanesulfonic acid;methyl acetate

C5H14O8S2 — CID 172690689

IUPACmethanesulfonic acid;methyl acetate
SMILESCOC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C3H6O2.2CH4O3S/c1-3(4)5-2;2*1-5(2,3)4/h1-2H3;2*1H3,(H,2,3,4)
InChIKeyBQEBXZIJQLNRLJ-UHFFFAOYSA-N
MW266.29 g/mol
LogP-0.81
Rot. Bonds

About methanesulfonic acid;methyl acetate

methanesulfonic acid;methyl acetate (PubChem CID 172690689) has the molecular formula C5H14O8S2 and a molecular weight of 266.29 g/mol. Its IUPAC name is methanesulfonic acid;methyl acetate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl acetate
PubChem CID172690689
Molecular FormulaC5H14O8S2
Molecular Weight266.29 g/mol
Exact Mass266.01
IUPAC Namemethanesulfonic acid;methyl acetate
SMILESCOC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C3H6O2.2CH4O3S/c1-3(4)5-2;2*1-5(2,3)4/h1-2H3;2*1H3,(H,2,3,4)
InChIKeyBQEBXZIJQLNRLJ-UHFFFAOYSA-N
XLogP-0.81
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;ethane;methanesulfonic acid;methyl acetate
CID 161432944
methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
CID 87665287
methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
disodium;methyl acetate;sulfate
CID 158946588
deuteride;methyl acetate;hydrate
CID 160772266
tetrakis(cyclohexane);methyl acetate
CID 159246653

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl acetate?
The IUPAC name of methanesulfonic acid;methyl acetate (CID 172690689) is methanesulfonic acid;methyl acetate.
What is the SMILES notation for methanesulfonic acid;methyl acetate?
The canonical SMILES for methanesulfonic acid;methyl acetate is COC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl acetate?
The InChIKey is BQEBXZIJQLNRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.2CH4O3S/c1-3(4)5-2;2*1-5(2,3)4/h1-2H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl acetate?
methanesulfonic acid;methyl acetate has a molecular weight of 266.29 g/mol, XLogP of -0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl acetate is sourced from PubChem (CID 172690689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).