1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate

C10H18O5S — CID 90756358

IUPAC1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate
SMILESCC=C(COC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C10H18O5S/c1-3-9(15-16(2,11)12)8-14-10-6-4-5-7-13-10/h3,10H,4-8H2,1-2H3
InChIKeyHKQVSKIFTNCIPS-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.41
Rot. Bonds5

About 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate

1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate (PubChem CID 90756358) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate.

Molecular Properties

Compound Name1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate
PubChem CID90756358
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate
SMILESCC=C(COC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C10H18O5S/c1-3-9(15-16(2,11)12)8-14-10-6-4-5-7-13-10/h3,10H,4-8H2,1-2H3
InChIKeyHKQVSKIFTNCIPS-UHFFFAOYSA-N
XLogP1.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 14107629
[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 18760354
4-(Oxan-2-yloxy)but-2-enyl methanesulfonate
CID 72727441
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 87828337
[(Z)-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 87828867
[3-Methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
[2-Methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 91564793
[(E,4S)-4-(oxan-2-yloxy)pent-2-enyl] methanesulfonate
CID 10706743
[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate
CID 101341247

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate?
The IUPAC name of 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate (CID 90756358) is 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate.
What is the SMILES notation for 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate?
The canonical SMILES for 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate is CC=C(COC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate?
The InChIKey is HKQVSKIFTNCIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-3-9(15-16(2,11)12)8-14-10-6-4-5-7-13-10/h3,10H,4-8H2,1-2H3.
What are the key properties of 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate?
1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate has a molecular weight of 250.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yloxy)but-2-en-2-yl methanesulfonate is sourced from PubChem (CID 90756358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).