[2-(2-phenylethoxy)phenyl] benzenesulfonate

C20H18O4S — CID 91312372

IUPAC[2-(2-phenylethoxy)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O4S/c21-25(22,18-11-5-2-6-12-18)24-20-14-8-7-13-19(20)23-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyFPHCPBZMHPGLFH-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.08
Rot. Bonds7

About [2-(2-phenylethoxy)phenyl] benzenesulfonate

[2-(2-phenylethoxy)phenyl] benzenesulfonate (PubChem CID 91312372) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(2-phenylethoxy)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-(2-phenylethoxy)phenyl] benzenesulfonate
PubChem CID91312372
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name[2-(2-phenylethoxy)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O4S/c21-25(22,18-11-5-2-6-12-18)24-20-14-8-7-13-19(20)23-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyFPHCPBZMHPGLFH-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-phenylethoxy)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

(2-propylphenyl) benzenesulfonate
CID 19966677
(2-chlorophenyl) benzenesulfonate
CID 21122233
potassium trifluoro-[2-(2-phenylethoxy)phenyl]boranuide
CID 63677023
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
(2-pentylphenyl) benzenesulfonate
CID 88574492
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
(8-aminonaphthalen-1-yl) benzenesulfonate
CID 160741097
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethoxy)phenyl] benzenesulfonate?
The IUPAC name of [2-(2-phenylethoxy)phenyl] benzenesulfonate (CID 91312372) is [2-(2-phenylethoxy)phenyl] benzenesulfonate.
What is the SMILES notation for [2-(2-phenylethoxy)phenyl] benzenesulfonate?
The canonical SMILES for [2-(2-phenylethoxy)phenyl] benzenesulfonate is O=S(=O)(Oc1ccccc1OCCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-phenylethoxy)phenyl] benzenesulfonate?
The InChIKey is FPHCPBZMHPGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c21-25(22,18-11-5-2-6-12-18)24-20-14-8-7-13-19(20)23-16-15-17-9-3-1-4-10-17/h1-14H,15-16H2.
What are the key properties of [2-(2-phenylethoxy)phenyl] benzenesulfonate?
[2-(2-phenylethoxy)phenyl] benzenesulfonate has a molecular weight of 354.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethoxy)phenyl] benzenesulfonate is sourced from PubChem (CID 91312372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).