3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C16H13F6O6S- — CID 140770671

IUPAC3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H14F6O6S/c1-9(2)10(3)27-12-6-4-5-11(7-12)13(23)28-14(15(17,18)19,16(20,21)22)8-29(24,25)26/h4-7H,1,3,8H2,2H3,(H,24,25,26)/p-1
InChIKeyDFYTUBSMCLLXNA-UHFFFAOYSA-M
MW447.33 g/mol
LogP3.72
Rot. Bonds7

About 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140770671) has the molecular formula C16H13F6O6S- and a molecular weight of 447.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140770671
Molecular FormulaC16H13F6O6S-
Molecular Weight447.33 g/mol
Exact Mass447.03
IUPAC Name3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H14F6O6S/c1-9(2)10(3)27-12-6-4-5-11(7-12)13(23)28-14(15(17,18)19,16(20,21)22)8-29(24,25)26/h4-7H,1,3,8H2,2H3,(H,24,25,26)/p-1
InChIKeyDFYTUBSMCLLXNA-UHFFFAOYSA-M
XLogP3.72
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.72
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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Related Compounds

3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
CID 578680
Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
3-Methoxybenzoic trifluoroacetic anhydride
CID 90995674
3-(1,1,2,2,2-Pentafluoroethoxy)benzoic acid
CID 14461301
Methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate
CID 25111992
Methyl 3-trifluoromethanesulfonyloxybenzoate
CID 10913040
3-Methanesulfonyloxy-benzoic acid methyl ester
CID 10443831
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140770671) is 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is C=C(C)C(=C)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-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is DFYTUBSMCLLXNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F6O6S/c1-9(2)10(3)27-12-6-4-5-11(7-12)13(23)28-14(15(17,18)19,16(20,21)22)8-29(24,25)26/h4-7H,1,3,8H2,2H3,(H,24,25,26)/p-1.
What are the key properties of 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 447.33 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).