2-methyl-4-sulfobutanoic acid

C5H10O5S — CID 54095522

IUPAC2-methyl-4-sulfobutanoic acid
SMILESCC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H10O5S/c1-4(5(6)7)2-3-11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyMAQKFZKPNZZJAG-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.01
Rot. Bonds4

About 2-methyl-4-sulfobutanoic acid

2-methyl-4-sulfobutanoic acid (PubChem CID 54095522) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-methyl-4-sulfobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-sulfobutanoic acid
PubChem CID54095522
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name2-methyl-4-sulfobutanoic acid
SMILESCC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H10O5S/c1-4(5(6)7)2-3-11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyMAQKFZKPNZZJAG-UHFFFAOYSA-N
XLogP-0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-sulfobutanoic 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 2-methyl-4-sulfobutanoic acid?
The IUPAC name of 2-methyl-4-sulfobutanoic acid (CID 54095522) is 2-methyl-4-sulfobutanoic acid.
What is the SMILES notation for 2-methyl-4-sulfobutanoic acid?
The canonical SMILES for 2-methyl-4-sulfobutanoic acid is CC(CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-4-sulfobutanoic acid?
The InChIKey is MAQKFZKPNZZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-4(5(6)7)2-3-11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10).
What are the key properties of 2-methyl-4-sulfobutanoic acid?
2-methyl-4-sulfobutanoic acid has a molecular weight of 182.20 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfobutanoic acid is sourced from PubChem (CID 54095522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).