2,3-dimethyl-4-sulfobutanoic acid

C6H12O5S — CID 82254181

IUPAC2,3-dimethyl-4-sulfobutanoic acid
SMILESCC(CS(=O)(=O)O)C(C)C(=O)O
InChIInChI=1S/C6H12O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4-5H,3H2,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyOEQXKAGEKBEWIZ-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.23
Rot. Bonds4

About 2,3-dimethyl-4-sulfobutanoic acid

2,3-dimethyl-4-sulfobutanoic acid (PubChem CID 82254181) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-sulfobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-sulfobutanoic acid
PubChem CID82254181
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2,3-dimethyl-4-sulfobutanoic acid
SMILESCC(CS(=O)(=O)O)C(C)C(=O)O
InChIInChI=1S/C6H12O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4-5H,3H2,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyOEQXKAGEKBEWIZ-UHFFFAOYSA-N
XLogP0.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.23
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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Related Compounds

3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328
3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
CID 88777405
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
2,3-bis(sulfanyl)butane-1-sulfonic acid
CID 18953174
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
2,3,14,15-tetramethylhexadecanedioic acid
CID 101494126
2-methylpropanoic acid;sulfuric acid
CID 160710390
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
CID 87204647
CID 87204647
2-sulfanylpropane-1-sulfonic acid
CID 14389616
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
4-methoxy-2,3-dimethylbutanoic acid
CID 79418013

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-sulfobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-sulfobutanoic acid (CID 82254181) is 2,3-dimethyl-4-sulfobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-sulfobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-sulfobutanoic acid is CC(CS(=O)(=O)O)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-sulfobutanoic acid?
The InChIKey is OEQXKAGEKBEWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4-5H,3H2,1-2H3,(H,7,8)(H,9,10,11).
What are the key properties of 2,3-dimethyl-4-sulfobutanoic acid?
2,3-dimethyl-4-sulfobutanoic acid has a molecular weight of 196.22 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-sulfobutanoic acid is sourced from PubChem (CID 82254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).