1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate

C15H12F5O6S- — CID 59222749

IUPAC1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C15H13F5O6S/c1-8(2)9(3)25-11-6-4-5-10(7-11)12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,13H,1,3H2,2H3,(H,22,23,24)/p-1
InChIKeyUFFGVXPJJXFYBT-UHFFFAOYSA-M
MW415.31 g/mol
LogP3.38
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate (PubChem CID 59222749) has the molecular formula C15H12F5O6S- and a molecular weight of 415.31 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate
PubChem CID59222749
Molecular FormulaC15H12F5O6S-
Molecular Weight415.31 g/mol
Exact Mass415.03
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C15H13F5O6S/c1-8(2)9(3)25-11-6-4-5-10(7-11)12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,13H,1,3H2,2H3,(H,22,23,24)/p-1
InChIKeyUFFGVXPJJXFYBT-UHFFFAOYSA-M
XLogP3.38
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate (CID 59222749) is 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate is C=C(C)C(=C)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate?
The InChIKey is UFFGVXPJJXFYBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F5O6S/c1-8(2)9(3)25-11-6-4-5-10(7-11)12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,13H,1,3H2,2H3,(H,22,23,24)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate has a molecular weight of 415.31 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 59222749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).