2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid

C31H32O7S — CID 57205939

IUPAC2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid
SMILESCOc1ccc(C(CC(O)c2cc(C)ccc2S(=O)(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32O7S/c1-21-5-18-30(39(33,34)35)28(19-21)29(32)20-31(22-6-12-25(36-2)13-7-22,23-8-14-26(37-3)15-9-23)24-10-16-27(38-4)17-11-24/h5-19,29,32H,20H2,1-4H3,(H,33,34,35)
InChIKeyABTVGOVGLZOJRS-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.73
Rot. Bonds10

About 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid

2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid (PubChem CID 57205939) has the molecular formula C31H32O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid
PubChem CID57205939
Molecular FormulaC31H32O7S
Molecular Weight548.66 g/mol
Exact Mass548.19
IUPAC Name2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid
SMILESCOc1ccc(C(CC(O)c2cc(C)ccc2S(=O)(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32O7S/c1-21-5-18-30(39(33,34)35)28(19-21)29(32)20-31(22-6-12-25(36-2)13-7-22,23-8-14-26(37-3)15-9-23)24-10-16-27(38-4)17-11-24/h5-19,29,32H,20H2,1-4H3,(H,33,34,35)
InChIKeyABTVGOVGLZOJRS-UHFFFAOYSA-N
XLogP5.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic 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 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid (CID 57205939) is 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid is COc1ccc(C(CC(O)c2cc(C)ccc2S(=O)(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The InChIKey is ABTVGOVGLZOJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O7S/c1-21-5-18-30(39(33,34)35)28(19-21)29(32)20-31(22-6-12-25(36-2)13-7-22,23-8-14-26(37-3)15-9-23)24-10-16-27(38-4)17-11-24/h5-19,29,32H,20H2,1-4H3,(H,33,34,35).
What are the key properties of 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid has a molecular weight of 548.66 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 57205939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).