[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

C10H18O5S — CID 14107629

IUPAC[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/COC1CCCCO1
InChIInChI=1S/C10H18O5S/c1-16(11,12)15-9-5-4-8-14-10-6-2-3-7-13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4+
InChIKeyFBHBVJNFTPSVDP-SNAWJCMRSA-N
MW250.32 g/mol
LogP1.06
Rot. Bonds6

About [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (PubChem CID 14107629) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
PubChem CID14107629
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/COC1CCCCO1
InChIInChI=1S/C10H18O5S/c1-16(11,12)15-9-5-4-8-14-10-6-2-3-7-13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4+
InChIKeyFBHBVJNFTPSVDP-SNAWJCMRSA-N
XLogP1.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-4-(oxan-2-yloxy)but-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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The IUPAC name of [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (CID 14107629) is [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is CS(=O)(=O)OC/C=C/COC1CCCCO1.
What is the InChIKey of [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The InChIKey is FBHBVJNFTPSVDP-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18O5S/c1-16(11,12)15-9-5-4-8-14-10-6-2-3-7-13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4+.
What are the key properties of [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate has a molecular weight of 250.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is sourced from PubChem (CID 14107629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).