(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol

C18H16BrF3O4S — CID 10647858

IUPAC(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol
SMILESCCO/C(=C(\C(O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16BrF3O4S/c1-2-26-17(18(20,21)22)16(15(23)12-8-10-13(19)11-9-12)27(24,25)14-6-4-3-5-7-14/h3-11,15,23H,2H2,1H3/b17-16+
InChIKeyFQVRZIBVISXGLI-WUKNDPDISA-N
MW465.29 g/mol
LogP4.77
Rot. Bonds6

About (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol

(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol (PubChem CID 10647858) has the molecular formula C18H16BrF3O4S and a molecular weight of 465.29 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol
PubChem CID10647858
Molecular FormulaC18H16BrF3O4S
Molecular Weight465.29 g/mol
Exact Mass463.99
IUPAC Name(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol
SMILESCCO/C(=C(\C(O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16BrF3O4S/c1-2-26-17(18(20,21)22)16(15(23)12-8-10-13(19)11-9-12)27(24,25)14-6-4-3-5-7-14/h3-11,15,23H,2H2,1H3/b17-16+
InChIKeyFQVRZIBVISXGLI-WUKNDPDISA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.77
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

(4-Bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 101473311
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
(R)-(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 134949318
(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol
CID 135070765
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
3-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 122232693
2-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
CID 19804795
1-(4-Bromophenyl)-2-[4-(trifluoromethyl)phenyl]sulfinylethanol
CID 58482091
2-(4-Bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432370
2-(4-bromophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran
CID 118432415
2-(4-bromophenyl)-4-((3-fluoro-5-(trifluoromethyl)phenyl)sulfonyl)-4-methyltetrahydro-2H-pyran
CID 118432426
2-(4-bromophenyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran
CID 118432457

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol?
The IUPAC name of (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol (CID 10647858) is (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol?
The canonical SMILES for (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol is CCO/C(=C(\C(O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol?
The InChIKey is FQVRZIBVISXGLI-WUKNDPDISA-N. The full InChI is InChI=1S/C18H16BrF3O4S/c1-2-26-17(18(20,21)22)16(15(23)12-8-10-13(19)11-9-12)27(24,25)14-6-4-3-5-7-14/h3-11,15,23H,2H2,1H3/b17-16+.
What are the key properties of (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol?
(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol has a molecular weight of 465.29 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol is sourced from PubChem (CID 10647858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).