[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate

C22H21F3O5S — CID 10551664

IUPAC[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
SMILESCCO/C(=C(\C(/C=C/c1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3O5S/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/h4-15,19H,3H2,1-2H3/b15-14+,21-20+
InChIKeyNQHMJWBLWYQECV-SMOVNBQISA-N
MW454.47 g/mol
LogP4.92
Rot. Bonds8

About [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate

[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate (PubChem CID 10551664) has the molecular formula C22H21F3O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
PubChem CID10551664
Molecular FormulaC22H21F3O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
SMILESCCO/C(=C(\C(/C=C/c1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3O5S/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/h4-15,19H,3H2,1-2H3/b15-14+,21-20+
InChIKeyNQHMJWBLWYQECV-SMOVNBQISA-N
XLogP4.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
Benzyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297753
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
ethyl (Z)-3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 70426886
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
CID 10577438
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
CID 10718450
[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
CID 10836269
2-[3-(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
CID 21583020
4-(4-Methylsulfonylphenyl)-3-phenylsulfanyl-6-(trifluoromethyl)pyran-2-one
CID 9823772
4-(4-Methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
CID 10293906

Frequently Asked Questions

What is the IUPAC name of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate?
The IUPAC name of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate (CID 10551664) is [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate.
What is the SMILES notation for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate?
The canonical SMILES for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate is CCO/C(=C(\C(/C=C/c1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate?
The InChIKey is NQHMJWBLWYQECV-SMOVNBQISA-N. The full InChI is InChI=1S/C22H21F3O5S/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/h4-15,19H,3H2,1-2H3/b15-14+,21-20+.
What are the key properties of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate?
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate has a molecular weight of 454.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate is sourced from PubChem (CID 10551664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).