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

C18H5F23O4S — CID 20836300

IUPAC4-[(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
SMILESO=S(=O)(O)c1ccc(O/C(F)=C(/C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H5F23O4S/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38/h1-4H,(H,42,43,44)/b8-7+
InChIKeyBRLUCSNICFISSL-BQYQJAHWSA-N
MW754.25 g/mol
LogP8.91
Rot. Bonds8

About 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

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 (PubChem CID 20836300) has the molecular formula C18H5F23O4S and a molecular weight of 754.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID20836300
Molecular FormulaC18H5F23O4S
Molecular Weight754.25 g/mol
Exact Mass753.95
IUPAC Name4-[(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
SMILESO=S(=O)(O)c1ccc(O/C(F)=C(/C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H5F23O4S/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38/h1-4H,(H,42,43,44)/b8-7+
InChIKeyBRLUCSNICFISSL-BQYQJAHWSA-N
XLogP8.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.25
LogP ≤ 58.91
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(O)c1ccc(O/C(F)=C(/C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is BRLUCSNICFISSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H5F23O4S/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38/h1-4H,(H,42,43,44)/b8-7+.
What are the key properties of 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?
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 has a molecular weight of 754.25 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20836300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).