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

C15H13F5O6S — CID 59222750

IUPAC1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid
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)
InChIKeyUFFGVXPJJXFYBT-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.72
Rot. Bonds7

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

1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 59222750) has the molecular formula C15H13F5O6S and a molecular weight of 416.32 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid
PubChem CID59222750
Molecular FormulaC15H13F5O6S
Molecular Weight416.32 g/mol
Exact Mass416.04
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid
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)
InChIKeyUFFGVXPJJXFYBT-UHFFFAOYSA-N
XLogP3.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
3-Isopropoxybenzoic acid
CID 586709
Ethyl 3-ethoxybenzoate
CID 221905
Methyl 3-(trifluoromethoxy)benzoate
CID 519012
3-(Heptyloxy)benzoate
CID 24860417
3-Butoxybenzoic acid
CID 652955
3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
CID 578680
Benzyl 3-(difluoromethoxy)benzoate
CID 2309824
Methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 2727094
Methyl 3-ethoxybenzoate
CID 3267781
Benzoic acid, 3-(trifluoroacetyloxy)-
CID 54108772

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-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid (CID 59222750) is 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is UFFGVXPJJXFYBT-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 416.32 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-sulfonic acid is sourced from PubChem (CID 59222750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).