3-methylsulfonyloxybut-2-enoic acid

C5H8O5S — CID 154095640

IUPAC3-methylsulfonyloxybut-2-enoic acid
SMILESCC(=CC(=O)O)OS(C)(=O)=O
InChIInChI=1S/C5H8O5S/c1-4(3-5(6)7)10-11(2,8)9/h3H,1-2H3,(H,6,7)
InChIKeyKUIPQNMJXCSGBI-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.05
Rot. Bonds3

About 3-methylsulfonyloxybut-2-enoic acid

3-methylsulfonyloxybut-2-enoic acid (PubChem CID 154095640) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-methylsulfonyloxybut-2-enoic acid.

Molecular Properties

Compound Name3-methylsulfonyloxybut-2-enoic acid
PubChem CID154095640
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name3-methylsulfonyloxybut-2-enoic acid
SMILESCC(=CC(=O)O)OS(C)(=O)=O
InChIInChI=1S/C5H8O5S/c1-4(3-5(6)7)10-11(2,8)9/h3H,1-2H3,(H,6,7)
InChIKeyKUIPQNMJXCSGBI-UHFFFAOYSA-N
XLogP-0.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxybut-2-enoic acid?
The IUPAC name of 3-methylsulfonyloxybut-2-enoic acid (CID 154095640) is 3-methylsulfonyloxybut-2-enoic acid.
What is the SMILES notation for 3-methylsulfonyloxybut-2-enoic acid?
The canonical SMILES for 3-methylsulfonyloxybut-2-enoic acid is CC(=CC(=O)O)OS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyloxybut-2-enoic acid?
The InChIKey is KUIPQNMJXCSGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-4(3-5(6)7)10-11(2,8)9/h3H,1-2H3,(H,6,7).
What are the key properties of 3-methylsulfonyloxybut-2-enoic acid?
3-methylsulfonyloxybut-2-enoic acid has a molecular weight of 180.18 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxybut-2-enoic acid is sourced from PubChem (CID 154095640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).