5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid

C39H40O5S — CID 19033609

IUPAC5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCC(Oc1ccc(C(C)(C)c2c(C(C)c3ccccc3)cc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C39H40O5S/c1-26(29-12-8-6-9-13-29)31-16-18-32(19-17-31)28(3)44-35-22-20-33(21-23-35)39(4,5)38-36(27(2)30-14-10-7-11-15-30)24-34(40)25-37(38)45(41,42)43/h6-28,40H,1-5H3,(H,41,42,43)
InChIKeyZOUCFXVTDZKGOU-UHFFFAOYSA-N
MW620.81 g/mol
LogP9.41
Rot. Bonds10

About 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid

5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid (PubChem CID 19033609) has the molecular formula C39H40O5S and a molecular weight of 620.81 g/mol. Its IUPAC name is 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
PubChem CID19033609
Molecular FormulaC39H40O5S
Molecular Weight620.81 g/mol
Exact Mass620.26
IUPAC Name5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCC(Oc1ccc(C(C)(C)c2c(C(C)c3ccccc3)cc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C39H40O5S/c1-26(29-12-8-6-9-13-29)31-16-18-32(19-17-31)28(3)44-35-22-20-33(21-23-35)39(4,5)38-36(27(2)30-14-10-7-11-15-30)24-34(40)25-37(38)45(41,42)43/h6-28,40H,1-5H3,(H,41,42,43)
InChIKeyZOUCFXVTDZKGOU-UHFFFAOYSA-N
XLogP9.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The IUPAC name of 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid (CID 19033609) is 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid is CC(Oc1ccc(C(C)(C)c2c(C(C)c3ccccc3)cc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1.
What is the InChIKey of 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The InChIKey is ZOUCFXVTDZKGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O5S/c1-26(29-12-8-6-9-13-29)31-16-18-32(19-17-31)28(3)44-35-22-20-33(21-23-35)39(4,5)38-36(27(2)30-14-10-7-11-15-30)24-34(40)25-37(38)45(41,42)43/h6-28,40H,1-5H3,(H,41,42,43).
What are the key properties of 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid has a molecular weight of 620.81 g/mol, XLogP of 9.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 19033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).