(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate

C9H12FO3S- — CID 58734652

IUPAC(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
SMILESC=C(/C=C\C(=C\F)C(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C9H13FO3S/c1-7(2)9(6-10)5-4-8(3)14(11,12)13/h4-7H,3H2,1-2H3,(H,11,12,13)/p-1/b5-4-,9-6-
InChIKeyXNUNQLFGSCFGPA-WXOLFVLTSA-M
MW219.26 g/mol
LogP2.11
Rot. Bonds4

About (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate

(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate (PubChem CID 58734652) has the molecular formula C9H12FO3S- and a molecular weight of 219.26 g/mol. Its IUPAC name is (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate.

Molecular Properties

Compound Name(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
PubChem CID58734652
Molecular FormulaC9H12FO3S-
Molecular Weight219.26 g/mol
Exact Mass219.05
IUPAC Name(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
SMILESC=C(/C=C\C(=C\F)C(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C9H13FO3S/c1-7(2)9(6-10)5-4-8(3)14(11,12)13/h4-7H,3H2,1-2H3,(H,11,12,13)/p-1/b5-4-,9-6-
InChIKeyXNUNQLFGSCFGPA-WXOLFVLTSA-M
XLogP2.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate?
The IUPAC name of (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate (CID 58734652) is (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate.
What is the SMILES notation for (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate?
The canonical SMILES for (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate is C=C(/C=C\C(=C\F)C(C)C)S(=O)(=O)[O-].
What is the InChIKey of (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate?
The InChIKey is XNUNQLFGSCFGPA-WXOLFVLTSA-M. The full InChI is InChI=1S/C9H13FO3S/c1-7(2)9(6-10)5-4-8(3)14(11,12)13/h4-7H,3H2,1-2H3,(H,11,12,13)/p-1/b5-4-,9-6-.
What are the key properties of (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate?
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate has a molecular weight of 219.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate is sourced from PubChem (CID 58734652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).