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

C16H14F2O3S — CID 11186385

IUPAC(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H14F2O3S/c17-16(18,22(20,21)14-9-5-2-6-10-14)15(19)12-11-13-7-3-1-4-8-13/h1-12,15,19H/b12-11+
InChIKeyQMEHTFKGZVIEII-VAWYXSNFSA-N
MW324.35 g/mol
LogP3.13
Rot. Bonds5

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

(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol (PubChem CID 11186385) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol
PubChem CID11186385
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H14F2O3S/c17-16(18,22(20,21)14-9-5-2-6-10-14)15(19)12-11-13-7-3-1-4-8-13/h1-12,15,19H/b12-11+
InChIKeyQMEHTFKGZVIEII-VAWYXSNFSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 45276055
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
[1-(Benzenesulfonyl)-2,2-difluoroethenyl]benzene
CID 10755183
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495
(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
[4-(Benzenesulfonyl)-4,4-difluorobuta-1,2-dienyl]benzene
CID 134838916

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol (CID 11186385) is (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)(F)C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The InChIKey is QMEHTFKGZVIEII-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14F2O3S/c17-16(18,22(20,21)14-9-5-2-6-10-14)15(19)12-11-13-7-3-1-4-8-13/h1-12,15,19H/b12-11+.
What are the key properties of (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol has a molecular weight of 324.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 11186385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).