4-phenylmethoxybut-2-enyl methanesulfonate

C12H16O4S — CID 85381978

IUPAC4-phenylmethoxybut-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=CCOCc1ccccc1
InChIInChI=1S/C12H16O4S/c1-17(13,14)16-10-6-5-9-15-11-12-7-3-2-4-8-12/h2-8H,9-11H2,1H3
InChIKeyLCOBXEWIIDOQIQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.74
Rot. Bonds7

About 4-phenylmethoxybut-2-enyl methanesulfonate

4-phenylmethoxybut-2-enyl methanesulfonate (PubChem CID 85381978) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-phenylmethoxybut-2-enyl methanesulfonate.

Molecular Properties

Compound Name4-phenylmethoxybut-2-enyl methanesulfonate
PubChem CID85381978
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-phenylmethoxybut-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=CCOCc1ccccc1
InChIInChI=1S/C12H16O4S/c1-17(13,14)16-10-6-5-9-15-11-12-7-3-2-4-8-12/h2-8H,9-11H2,1H3
InChIKeyLCOBXEWIIDOQIQ-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenylmethoxybut-2-enyl methanesulfonate 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

benzyl methanesulfonate;formaldehyde
CID 175233269
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
5-phenylmethoxypent-3-enal
CID 54324259
methylsulfonylmethoxymethylbenzene
CID 118027529
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
4-phenylmethoxybut-2-enal
CID 56616610
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybut-2-enyl methanesulfonate?
The IUPAC name of 4-phenylmethoxybut-2-enyl methanesulfonate (CID 85381978) is 4-phenylmethoxybut-2-enyl methanesulfonate.
What is the SMILES notation for 4-phenylmethoxybut-2-enyl methanesulfonate?
The canonical SMILES for 4-phenylmethoxybut-2-enyl methanesulfonate is CS(=O)(=O)OCC=CCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybut-2-enyl methanesulfonate?
The InChIKey is LCOBXEWIIDOQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-17(13,14)16-10-6-5-9-15-11-12-7-3-2-4-8-12/h2-8H,9-11H2,1H3.
What are the key properties of 4-phenylmethoxybut-2-enyl methanesulfonate?
4-phenylmethoxybut-2-enyl methanesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybut-2-enyl methanesulfonate is sourced from PubChem (CID 85381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).