[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate

C22H19F3O5S — CID 10718450

IUPAC[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
SMILESCCO/C(=C(\C(C#Cc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H19F3O5S/c1-3-29-21(22(23,24)25)20(31(27,28)18-12-8-5-9-13-18)19(30-16(2)26)15-14-17-10-6-4-7-11-17/h4-13,19H,3H2,1-2H3/b21-20+
InChIKeyARUKLOUVHMERJS-QZQOTICOSA-N
MW452.45 g/mol
LogP4.25
Rot. Bonds6

About [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate

[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate (PubChem CID 10718450) has the molecular formula C22H19F3O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
PubChem CID10718450
Molecular FormulaC22H19F3O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC Name[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
SMILESCCO/C(=C(\C(C#Cc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H19F3O5S/c1-3-29-21(22(23,24)25)20(31(27,28)18-12-8-5-9-13-18)19(30-16(2)26)15-14-17-10-6-4-7-11-17/h4-13,19H,3H2,1-2H3/b21-20+
InChIKeyARUKLOUVHMERJS-QZQOTICOSA-N
XLogP4.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
CID 101050286
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
1-phenylhex-1-yn-3-yl acetate
CID 3718718
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
benzonitrile;ethyl acetate;hydrate
CID 174550045
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate?
The IUPAC name of [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate (CID 10718450) is [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate?
The canonical SMILES for [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate is CCO/C(=C(\C(C#Cc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate?
The InChIKey is ARUKLOUVHMERJS-QZQOTICOSA-N. The full InChI is InChI=1S/C22H19F3O5S/c1-3-29-21(22(23,24)25)20(31(27,28)18-12-8-5-9-13-18)19(30-16(2)26)15-14-17-10-6-4-7-11-17/h4-13,19H,3H2,1-2H3/b21-20+.
What are the key properties of [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate?
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate has a molecular weight of 452.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate is sourced from PubChem (CID 10718450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).