(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol

C18H17F3O4S — CID 10596293

IUPAC(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
SMILESCCO/C(=C(\C(O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3O4S/c1-2-25-17(18(19,20)21)16(15(22)13-9-5-3-6-10-13)26(23,24)14-11-7-4-8-12-14/h3-12,15,22H,2H2,1H3/b17-16+
InChIKeyOXAPUYMBKJLPOS-WUKNDPDISA-N
MW386.39 g/mol
LogP4.00
Rot. Bonds6

About (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol

(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol (PubChem CID 10596293) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
PubChem CID10596293
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
SMILESCCO/C(=C(\C(O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3O4S/c1-2-25-17(18(19,20)21)16(15(22)13-9-5-3-6-10-13)26(23,24)14-11-7-4-8-12-14/h3-12,15,22H,2H2,1H3/b17-16+
InChIKeyOXAPUYMBKJLPOS-WUKNDPDISA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.00
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

[(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
CID 101050286
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
CID 10718450
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl benzenesulfonylmethanimidate
CID 20849990
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol (CID 10596293) is (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol is CCO/C(=C(\C(O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
The InChIKey is OXAPUYMBKJLPOS-WUKNDPDISA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-2-25-17(18(19,20)21)16(15(22)13-9-5-3-6-10-13)26(23,24)14-11-7-4-8-12-14/h3-12,15,22H,2H2,1H3/b17-16+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol?
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol has a molecular weight of 386.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol is sourced from PubChem (CID 10596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).