sulfo (2E)-2-methylhexa-2,5-dienoate

C7H10O5S — CID 87576331

IUPACsulfo (2E)-2-methylhexa-2,5-dienoate
SMILESC=CC/C=C(\C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-3-4-5-6(2)7(8)12-13(9,10)11/h3,5H,1,4H2,2H3,(H,9,10,11)/b6-5+
InChIKeyICHIIWUSRYSBNY-AATRIKPKSA-N
MW206.22 g/mol
LogP0.85
Rot. Bonds4

About sulfo (2E)-2-methylhexa-2,5-dienoate

sulfo (2E)-2-methylhexa-2,5-dienoate (PubChem CID 87576331) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is sulfo (2E)-2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namesulfo (2E)-2-methylhexa-2,5-dienoate
PubChem CID87576331
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Namesulfo (2E)-2-methylhexa-2,5-dienoate
SMILESC=CC/C=C(\C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-3-4-5-6(2)7(8)12-13(9,10)11/h3,5H,1,4H2,2H3,(H,9,10,11)/b6-5+
InChIKeyICHIIWUSRYSBNY-AATRIKPKSA-N
XLogP0.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2E)-2-methylhexa-2,5-dienoate?
The IUPAC name of sulfo (2E)-2-methylhexa-2,5-dienoate (CID 87576331) is sulfo (2E)-2-methylhexa-2,5-dienoate.
What is the SMILES notation for sulfo (2E)-2-methylhexa-2,5-dienoate?
The canonical SMILES for sulfo (2E)-2-methylhexa-2,5-dienoate is C=CC/C=C(\C)C(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo (2E)-2-methylhexa-2,5-dienoate?
The InChIKey is ICHIIWUSRYSBNY-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10O5S/c1-3-4-5-6(2)7(8)12-13(9,10)11/h3,5H,1,4H2,2H3,(H,9,10,11)/b6-5+.
What are the key properties of sulfo (2E)-2-methylhexa-2,5-dienoate?
sulfo (2E)-2-methylhexa-2,5-dienoate has a molecular weight of 206.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo (2E)-2-methylhexa-2,5-dienoate is sourced from PubChem (CID 87576331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).