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

C23H22O3S — CID 102252348

IUPAC(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol
SMILESC=C[C@](CS(=O)(=O)c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-2-23(20-14-8-4-9-15-20,22(24)19-12-6-3-7-13-19)18-27(25,26)21-16-10-5-11-17-21/h2-17,22,24H,1,18H2/t22-,23+/m1/s1
InChIKeyKQNBFUKBPIASKP-PKTZIBPZSA-N
MW378.49 g/mol
LogP4.32
Rot. Bonds7

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

(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol (PubChem CID 102252348) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol
PubChem CID102252348
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol
SMILESC=C[C@](CS(=O)(=O)c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-2-23(20-14-8-4-9-15-20,22(24)19-12-6-3-7-13-19)18-27(25,26)21-16-10-5-11-17-21/h2-17,22,24H,1,18H2/t22-,23+/m1/s1
InChIKeyKQNBFUKBPIASKP-PKTZIBPZSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
9-Phenyl-9H-thioxanthen-9-ol 10,10-dioxide
CID 244708
2-(2-Hydroxy-2,2-diphenylethyl)sulfonyl-1,1-diphenylethanol
CID 266077
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
(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
1-(Benzylsulfonyl)-2-phenyl-2-propanol
CID 4255750
2,2'-Sulfinylbis(1,1-diphenylethan-1-ol)
CID 283219

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol (CID 102252348) is (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol is C=C[C@](CS(=O)(=O)c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol?
The InChIKey is KQNBFUKBPIASKP-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22O3S/c1-2-23(20-14-8-4-9-15-20,22(24)19-12-6-3-7-13-19)18-27(25,26)21-16-10-5-11-17-21/h2-17,22,24H,1,18H2/t22-,23+/m1/s1.
What are the key properties of (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol?
(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol has a molecular weight of 378.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol is sourced from PubChem (CID 102252348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).