methanesulfonic acid;2-methylpropanoic acid

C5H12O5S — CID 175218700

IUPACmethanesulfonic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C4H8O2.CH4O3S/c1-3(2)4(5)6;1-5(2,3)4/h3H,1-2H3,(H,5,6);1H3,(H,2,3,4)
InChIKeySZJUMKFTGSZBDP-UHFFFAOYSA-N
MW184.21 g/mol
LogP0.23
Rot. Bonds1

About methanesulfonic acid;2-methylpropanoic acid

methanesulfonic acid;2-methylpropanoic acid (PubChem CID 175218700) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is methanesulfonic acid;2-methylpropanoic acid.

Molecular Properties

Compound Namemethanesulfonic acid;2-methylpropanoic acid
PubChem CID175218700
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Namemethanesulfonic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C4H8O2.CH4O3S/c1-3(2)4(5)6;1-5(2,3)4/h3H,1-2H3,(H,5,6);1H3,(H,2,3,4)
InChIKeySZJUMKFTGSZBDP-UHFFFAOYSA-N
XLogP0.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methylpropanoic acid?
The IUPAC name of methanesulfonic acid;2-methylpropanoic acid (CID 175218700) is methanesulfonic acid;2-methylpropanoic acid.
What is the SMILES notation for methanesulfonic acid;2-methylpropanoic acid?
The canonical SMILES for methanesulfonic acid;2-methylpropanoic acid is CC(C)C(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methylpropanoic acid?
The InChIKey is SZJUMKFTGSZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CH4O3S/c1-3(2)4(5)6;1-5(2,3)4/h3H,1-2H3,(H,5,6);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methylpropanoic acid?
methanesulfonic acid;2-methylpropanoic acid has a molecular weight of 184.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methylpropanoic acid is sourced from PubChem (CID 175218700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).