hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite

C20H22O4S — CID 88810490

IUPAChex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite
SMILESCCC#CCCOS(=O)OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C20H22O4S/c1-2-3-4-10-15-23-25(21)24-17-16-22-20-14-9-8-13-19(20)18-11-6-5-7-12-18/h5-9,11-14H,2,10,15-17H2,1H3
InChIKeyJIOFVFZTIPCKJT-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.15
Rot. Bonds9

About hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite

hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite (PubChem CID 88810490) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite.

Molecular Properties

Compound Namehex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite
PubChem CID88810490
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namehex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite
SMILESCCC#CCCOS(=O)OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C20H22O4S/c1-2-3-4-10-15-23-25(21)24-17-16-22-20-14-9-8-13-19(20)18-11-6-5-7-12-18/h5-9,11-14H,2,10,15-17H2,1H3
InChIKeyJIOFVFZTIPCKJT-UHFFFAOYSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite 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 hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite?
The IUPAC name of hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite (CID 88810490) is hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite.
What is the SMILES notation for hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite?
The canonical SMILES for hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite is CCC#CCCOS(=O)OCCOc1ccccc1-c1ccccc1.
What is the InChIKey of hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite?
The InChIKey is JIOFVFZTIPCKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-2-3-4-10-15-23-25(21)24-17-16-22-20-14-9-8-13-19(20)18-11-6-5-7-12-18/h5-9,11-14H,2,10,15-17H2,1H3.
What are the key properties of hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite?
hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite has a molecular weight of 358.46 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite is sourced from PubChem (CID 88810490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).