[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate

C21H20O4S — CID 87298537

IUPAC[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
SMILESCC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O4S/c1-17(24-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)25-26(22,23)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3
InChIKeyHCKODOATUBVFRR-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.73
Rot. Bonds7

About [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate

[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate (PubChem CID 87298537) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
PubChem CID87298537
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
SMILESCC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O4S/c1-17(24-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)25-26(22,23)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3
InChIKeyHCKODOATUBVFRR-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(1-phenylmethoxyethyl)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

Related Compounds

(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
CID 87297324
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 102079654
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
CID 87298411
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692

Frequently Asked Questions

What is the IUPAC name of [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate (CID 87298537) is [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate is CC(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate?
The InChIKey is HCKODOATUBVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-17(24-16-18-8-4-2-5-9-18)19-12-14-20(15-13-19)25-26(22,23)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3.
What are the key properties of [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate?
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate has a molecular weight of 368.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87298537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).