2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol

C23H22O4S — CID 13446879

IUPAC2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol
SMILESC=CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1C(O)c1ccccc1
InChIInChI=1S/C23H22O4S/c1-2-20(23(25)18-13-7-4-8-14-18)28(26,27)21-16-10-9-15-19(21)22(24)17-11-5-3-6-12-17/h2-16,20,22-25H,1H2
InChIKeyAKRFHPSCKJTZML-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol

2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol (PubChem CID 13446879) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol
PubChem CID13446879
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol
SMILESC=CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1C(O)c1ccccc1
InChIInChI=1S/C23H22O4S/c1-2-20(23(25)18-13-7-4-8-14-18)28(26,27)21-16-10-9-15-19(21)22(24)17-11-5-3-6-12-17/h2-16,20,22-25H,1H2
InChIKeyAKRFHPSCKJTZML-UHFFFAOYSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol?
The IUPAC name of 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol (CID 13446879) is 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol.
What is the SMILES notation for 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol?
The canonical SMILES for 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol is C=CC(C(O)c1ccccc1)S(=O)(=O)c1ccccc1C(O)c1ccccc1.
What is the InChIKey of 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol?
The InChIKey is AKRFHPSCKJTZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-2-20(23(25)18-13-7-4-8-14-18)28(26,27)21-16-10-9-15-19(21)22(24)17-11-5-3-6-12-17/h2-16,20,22-25H,1H2.
What are the key properties of 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol?
2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol has a molecular weight of 394.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(phenyl)methyl]phenyl]sulfonyl-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 13446879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).