3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol

C36H41F3O4SSi — CID 163722301

IUPAC3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
SMILESC=C(CC(O)C(F)(F)F)c1ccccc1.C=C(CS(=O)(=O)c1ccccc1)c1ccccc1.CC(O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C15H14O2S.C11H11F3O.C10H16OSi/c1-13(14-8-4-2-5-9-14)12-18(16,17)15-10-6-3-7-11-15;1-8(7-10(15)11(12,13)14)9-5-3-2-4-6-9;1-9(11)12(2,3)10-7-5-4-6-8-10/h2-11H,1,12H2;2-6,10,15H,1,7H2;4-9,11H,1-3H3
InChIKeyKSPPHJBMPGFGHU-UHFFFAOYSA-N
MW654.87 g/mol
LogP7.71
Rot. Bonds9

About 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol

3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol (PubChem CID 163722301) has the molecular formula C36H41F3O4SSi and a molecular weight of 654.87 g/mol. Its IUPAC name is 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
PubChem CID163722301
Molecular FormulaC36H41F3O4SSi
Molecular Weight654.87 g/mol
Exact Mass654.24
IUPAC Name3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
SMILESC=C(CC(O)C(F)(F)F)c1ccccc1.C=C(CS(=O)(=O)c1ccccc1)c1ccccc1.CC(O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C15H14O2S.C11H11F3O.C10H16OSi/c1-13(14-8-4-2-5-9-14)12-18(16,17)15-10-6-3-7-11-15;1-8(7-10(15)11(12,13)14)9-5-3-2-4-6-9;1-9(11)12(2,3)10-7-5-4-6-8-10/h2-11H,1,12H2;2-6,10,15H,1,7H2;4-9,11H,1-3H3
InChIKeyKSPPHJBMPGFGHU-UHFFFAOYSA-N
XLogP7.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-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

Tert-Butyl(dimethyl)[2,2,2-trifluoro-1-{4-[(phenylsulfonyl)methyl]phenyl}-1-(trifluoromethyl)ethoxy]silane 1,1,1,3,3,3-hexafluoro-2-{4-[(phenylsulfonyl)methyl]phenyl}propan-2-ol
CID 22639166
(Z)-4-[tert-butyl(diphenyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
CID 69569090
4-[Tert-butyl(diphenyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
CID 69569091
1-[3-(Benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 163673095
2-(Benzenesulfonylmethyl)-1-phenylprop-2-en-1-one;1-[dimethyl(phenyl)silyl]ethanol;5,5,5-trifluoro-4-hydroxy-2-methylidene-1-phenylpentan-1-one
CID 164005808
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(1R)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038743
(1S)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038744
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
(1R,2S)-2-(benzenesulfonyl)-1-phenylpropan-1-ol
CID 139180899
Tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
CID 23245908

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol?
The IUPAC name of 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol (CID 163722301) is 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol.
What is the SMILES notation for 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol?
The canonical SMILES for 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol is C=C(CC(O)C(F)(F)F)c1ccccc1.C=C(CS(=O)(=O)c1ccccc1)c1ccccc1.CC(O)[Si](C)(C)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol?
The InChIKey is KSPPHJBMPGFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S.C11H11F3O.C10H16OSi/c1-13(14-8-4-2-5-9-14)12-18(16,17)15-10-6-3-7-11-15;1-8(7-10(15)11(12,13)14)9-5-3-2-4-6-9;1-9(11)12(2,3)10-7-5-4-6-8-10/h2-11H,1,12H2;2-6,10,15H,1,7H2;4-9,11H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol?
3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol has a molecular weight of 654.87 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol is sourced from PubChem (CID 163722301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).