3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C14H9F6O7S- — CID 140770627

IUPAC3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESC=CC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)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)/p-1
InChIKeyCASSBZJYKJCYIM-UHFFFAOYSA-M
MW435.27 g/mol
LogP2.34
Rot. Bonds6

About 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140770627) has the molecular formula C14H9F6O7S- and a molecular weight of 435.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140770627
Molecular FormulaC14H9F6O7S-
Molecular Weight435.27 g/mol
Exact Mass435.00
IUPAC Name3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESC=CC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)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)/p-1
InChIKeyCASSBZJYKJCYIM-UHFFFAOYSA-M
XLogP2.34
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222726
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
CID 170530977
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 167388491
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 160688082
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
(4-propanoylphenyl) prop-2-enoate
CID 86070287
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140770627) is 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is C=CC(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is CASSBZJYKJCYIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)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)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 435.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140770627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).