4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid

C12H5F11O4S — CID 3020605

IUPAC4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKeyGZPQUHNWZFYJMK-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.89
Rot. Bonds4

About 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid

4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid (PubChem CID 3020605) has the molecular formula C12H5F11O4S and a molecular weight of 454.21 g/mol. Its IUPAC name is 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
PubChem CID3020605
Molecular FormulaC12H5F11O4S
Molecular Weight454.21 g/mol
Exact Mass453.97
IUPAC Name4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKeyGZPQUHNWZFYJMK-UHFFFAOYSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate
CID 165364431
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
potassium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
CID 164512281
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
4-[(Z)-2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonic acid
CID 20836300
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
CID 131871996
CID 131871996
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene
CID 58602117

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid?
The IUPAC name of 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid (CID 3020605) is 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid is O=S(=O)(O)c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid?
The InChIKey is GZPQUHNWZFYJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26).
What are the key properties of 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid?
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid has a molecular weight of 454.21 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid is sourced from PubChem (CID 3020605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).