1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid

C13H9F5O7S — CID 59222726

IUPAC1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23)
InChIKeyPNZMYOKHPGPBHT-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.35
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid (PubChem CID 59222726) has the molecular formula C13H9F5O7S and a molecular weight of 404.27 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
PubChem CID59222726
Molecular FormulaC13H9F5O7S
Molecular Weight404.27 g/mol
Exact Mass404.00
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23)
InChIKeyPNZMYOKHPGPBHT-UHFFFAOYSA-N
XLogP2.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118161009
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
CID 158215988
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770627
2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070750

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid (CID 59222726) is 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid is C=CC(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is PNZMYOKHPGPBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2-6,11H,1H2,(H,21,22,23).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 404.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 59222726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).