sulfo 2-methylpent-2-enoate

C6H10O5S — CID 173010744

IUPACsulfo 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-3-4-5(2)6(7)11-12(8,9)10/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeySYEONJACVHAMGM-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.69
Rot. Bonds3

About sulfo 2-methylpent-2-enoate

sulfo 2-methylpent-2-enoate (PubChem CID 173010744) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is sulfo 2-methylpent-2-enoate.

Molecular Properties

Compound Namesulfo 2-methylpent-2-enoate
PubChem CID173010744
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Namesulfo 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-3-4-5(2)6(7)11-12(8,9)10/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeySYEONJACVHAMGM-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfo 2-methylpent-2-enoate?
The IUPAC name of sulfo 2-methylpent-2-enoate (CID 173010744) is sulfo 2-methylpent-2-enoate.
What is the SMILES notation for sulfo 2-methylpent-2-enoate?
The canonical SMILES for sulfo 2-methylpent-2-enoate is CCC=C(C)C(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo 2-methylpent-2-enoate?
The InChIKey is SYEONJACVHAMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-3-4-5(2)6(7)11-12(8,9)10/h4H,3H2,1-2H3,(H,8,9,10).
What are the key properties of sulfo 2-methylpent-2-enoate?
sulfo 2-methylpent-2-enoate has a molecular weight of 194.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-methylpent-2-enoate is sourced from PubChem (CID 173010744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).