[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate

C23H24O4S — CID 87296734

IUPAC[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate
SMILESCC(C)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-18(2)23(26-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)27-28(24,25)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3
InChIKeyKBIDMBCRGRBPRI-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.37
Rot. Bonds8

About [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate

[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate (PubChem CID 87296734) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate
PubChem CID87296734
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate
SMILESCC(C)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-18(2)23(26-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)27-28(24,25)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3
InChIKeyKBIDMBCRGRBPRI-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate 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 [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate (CID 87296734) is [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate is CC(C)C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
The InChIKey is KBIDMBCRGRBPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-18(2)23(26-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)27-28(24,25)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3.
What are the key properties of [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate?
[4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1-phenylmethoxypropyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).