3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C14H10F6O7S — CID 126549850

IUPAC3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-4-8(6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h2-6H,1,7H2,(H,23,24,25)
InChIKeyFPQXKTQYMKSYNM-UHFFFAOYSA-N
MW436.28 g/mol
LogP2.69
Rot. Bonds6

About 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549850) has the molecular formula C14H10F6O7S and a molecular weight of 436.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126549850
Molecular FormulaC14H10F6O7S
Molecular Weight436.28 g/mol
Exact Mass436.01
IUPAC Name3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-4-8(6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h2-6H,1,7H2,(H,23,24,25)
InChIKeyFPQXKTQYMKSYNM-UHFFFAOYSA-N
XLogP2.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 52.69
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

3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
CID 578680
Benzoic acid, 3-(trifluoroacetyloxy)-
CID 54108772
3-(1,1,2,2,2-Pentafluoroethoxy)benzoic acid
CID 14461301
Methyl 3-trifluoromethanesulfonyloxybenzoate
CID 10913040
Benzoic acid, 3-(pentafluoropropionyloxy)-
CID 91710799
Benzoic acid, 3-(heptafluorobutyryloxy)-
CID 91710968
3-Methoxybenzoic heptafluorobutyric anhydride
CID 91714996
3-Methoxybenzoic pentafluoropropionic anhydride
CID 91715004
3-(Trifluoroacetyloxy)benzoic trifluoroacetic anhydride
CID 91735139
Methyl 3-trifluoroacetyloxybenzoate
CID 91735144
Methyl 3-pentafluoropropionyloxybenzoate
CID 91739863
Methyl 3-heptafluorobutyryloxybenzoate
CID 91742361

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549850) is 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is FPQXKTQYMKSYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-4-8(6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h2-6H,1,7H2,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 436.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).