[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C19H11F9O4S — CID 101453503

IUPAC[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H11F9O4S/c20-16(21,18(24,25)26)17(22,23)19(27,28)33(30,31)32-15-9-5-4-8-13(15)14(29)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
InChIKeyPFKOJMDQCTZFGT-ZHACJKMWSA-N
MW506.34 g/mol
LogP5.72
Rot. Bonds8

About [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 101453503) has the molecular formula C19H11F9O4S and a molecular weight of 506.34 g/mol. Its IUPAC name is [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID101453503
Molecular FormulaC19H11F9O4S
Molecular Weight506.34 g/mol
Exact Mass506.02
IUPAC Name[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H11F9O4S/c20-16(21,18(24,25)26)17(22,23)19(27,28)33(30,31)32-15-9-5-4-8-13(15)14(29)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
InChIKeyPFKOJMDQCTZFGT-ZHACJKMWSA-N
XLogP5.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 101453503) is [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PFKOJMDQCTZFGT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H11F9O4S/c20-16(21,18(24,25)26)17(22,23)19(27,28)33(30,31)32-15-9-5-4-8-13(15)14(29)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+.
What are the key properties of [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 506.34 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 101453503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).