2-methyl-3-sulfopropanoic acid

C4H8O5S — CID 54082898

IUPAC2-methyl-3-sulfopropanoic acid
SMILESCC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H8O5S/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)
InChIKeyYJHZESNWLCHQIK-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.41
Rot. Bonds3

About 2-methyl-3-sulfopropanoic acid

2-methyl-3-sulfopropanoic acid (PubChem CID 54082898) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 2-methyl-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-sulfopropanoic acid
PubChem CID54082898
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name2-methyl-3-sulfopropanoic acid
SMILESCC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H8O5S/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)
InChIKeyYJHZESNWLCHQIK-UHFFFAOYSA-N
XLogP-0.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfopropanoic acid?
The IUPAC name of 2-methyl-3-sulfopropanoic acid (CID 54082898) is 2-methyl-3-sulfopropanoic acid.
What is the SMILES notation for 2-methyl-3-sulfopropanoic acid?
The canonical SMILES for 2-methyl-3-sulfopropanoic acid is CC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-3-sulfopropanoic acid?
The InChIKey is YJHZESNWLCHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9).
What are the key properties of 2-methyl-3-sulfopropanoic acid?
2-methyl-3-sulfopropanoic acid has a molecular weight of 168.17 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfopropanoic acid is sourced from PubChem (CID 54082898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).