(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol

C17H15F3O3S — CID 67708369

IUPAC(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol
SMILESC[C@](O)(/C=C/c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3O3S/c1-16(21,17(18,19)20)12-11-13-7-9-15(10-8-13)24(22,23)14-5-3-2-4-6-14/h2-12,21H,1H3/b12-11+/t16-/m0/s1
InChIKeyLAXKXZBBOYNVCB-PCUGXKRQSA-N
MW356.37 g/mol
LogP3.85
Rot. Bonds4

About (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol

(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol (PubChem CID 67708369) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol
PubChem CID67708369
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol
SMILESC[C@](O)(/C=C/c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3O3S/c1-16(21,17(18,19)20)12-11-13-7-9-15(10-8-13)24(22,23)14-5-3-2-4-6-14/h2-12,21H,1H3/b12-11+/t16-/m0/s1
InChIKeyLAXKXZBBOYNVCB-PCUGXKRQSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol?
The IUPAC name of (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol (CID 67708369) is (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol?
The canonical SMILES for (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol is C[C@](O)(/C=C/c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol?
The InChIKey is LAXKXZBBOYNVCB-PCUGXKRQSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-16(21,17(18,19)20)12-11-13-7-9-15(10-8-13)24(22,23)14-5-3-2-4-6-14/h2-12,21H,1H3/b12-11+/t16-/m0/s1.
What are the key properties of (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol?
(E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol has a molecular weight of 356.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbut-3-en-2-ol is sourced from PubChem (CID 67708369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).