(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol

C20H19F3O4S — CID 10693000

IUPAC(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(\C(O)/C=C/c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4S/c1-2-27-19(20(21,22)23)18(28(25,26)16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+
InChIKeyIWUZFNWXRLPIAO-CDSOMVEVSA-N
MW412.43 g/mol
LogP4.34
Rot. Bonds7

About (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol

(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol (PubChem CID 10693000) has the molecular formula C20H19F3O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol
PubChem CID10693000
Molecular FormulaC20H19F3O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(\C(O)/C=C/c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4S/c1-2-27-19(20(21,22)23)18(28(25,26)16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+
InChIKeyIWUZFNWXRLPIAO-CDSOMVEVSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(z)-3-Fluoro-4-phenyl-1-(p-tolylsulphonyl) but-3-en2-ol
CID 14641162
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
[(2R)-4-(benzenesulfonyl)-4,4-difluoro-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 176437480
[(Z)-1-(benzenesulfonyl)-2-ethoxyethenyl]benzene
CID 15309666
(E)-2-(benzenesulfonyl)-3-phenylprop-2-en-1-ol
CID 10683728
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 10502637
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
CID 10551664
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
CID 10577438
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
CID 10718450
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302

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-ol?
The IUPAC name of (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol (CID 10693000) is (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol.
What is the SMILES notation for (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol?
The canonical SMILES for (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol is CCO/C(=C(\C(O)/C=C/c1ccccc1)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-ol?
The InChIKey is IWUZFNWXRLPIAO-CDSOMVEVSA-N. The full InChI is InChI=1S/C20H19F3O4S/c1-2-27-19(20(21,22)23)18(28(25,26)16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+.
What are the key properties of (1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol?
(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-ol has a molecular weight of 412.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-ol is sourced from PubChem (CID 10693000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).