(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol

C23H22O3S — CID 139039355

IUPAC(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol
SMILESC=C(c1ccccc1)[C@H](CS(=O)(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-18(19-11-5-2-6-12-19)22(23(24)20-13-7-3-8-14-20)17-27(25,26)21-15-9-4-10-16-21/h2-16,22-24H,1,17H2/t22-,23+/m0/s1
InChIKeyDXQWVUUOJBWGFM-XZOQPEGZSA-N
MW378.49 g/mol
LogP4.52
Rot. Bonds7

About (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol

(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol (PubChem CID 139039355) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol
PubChem CID139039355
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol
SMILESC=C(c1ccccc1)[C@H](CS(=O)(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-18(19-11-5-2-6-12-19)22(23(24)20-13-7-3-8-14-20)17-27(25,26)21-15-9-4-10-16-21/h2-16,22-24H,1,17H2/t22-,23+/m0/s1
InChIKeyDXQWVUUOJBWGFM-XZOQPEGZSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11545423
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(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
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(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
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CID 244708
2-(2-Hydroxy-2,2-diphenylethyl)sulfonyl-1,1-diphenylethanol
CID 266077
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
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CID 10426661
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol?
The IUPAC name of (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol (CID 139039355) is (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol.
What is the SMILES notation for (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol?
The canonical SMILES for (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol is C=C(c1ccccc1)[C@H](CS(=O)(=O)c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol?
The InChIKey is DXQWVUUOJBWGFM-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H22O3S/c1-18(19-11-5-2-6-12-19)22(23(24)20-13-7-3-8-14-20)17-27(25,26)21-15-9-4-10-16-21/h2-16,22-24H,1,17H2/t22-,23+/m0/s1.
What are the key properties of (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol?
(1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol has a molecular weight of 378.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(benzenesulfonylmethyl)-1,3-diphenylbut-3-en-1-ol is sourced from PubChem (CID 139039355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).