[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate

C10H17IO5S — CID 101341247

IUPAC[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/CO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO5S/c1-17(12,13)16-8-3-2-6-14-10-9(11)5-4-7-15-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1
InChIKeyDSJCLYGXZVATBI-HLKOZVMDSA-N
MW376.21 g/mol
LogP1.48
Rot. Bonds6

About [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate

[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate (PubChem CID 101341247) has the molecular formula C10H17IO5S and a molecular weight of 376.21 g/mol. Its IUPAC name is [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate
PubChem CID101341247
Molecular FormulaC10H17IO5S
Molecular Weight376.21 g/mol
Exact Mass375.98
IUPAC Name[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/CO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO5S/c1-17(12,13)16-8-3-2-6-14-10-9(11)5-4-7-15-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1
InChIKeyDSJCLYGXZVATBI-HLKOZVMDSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate with MolForge

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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
1-(Oxan-2-yloxy)but-2-en-2-yl methanesulfonate
CID 90756358
[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
[(Z)-5-(oxan-2-yloxy)pent-3-enyl] methanesulfonate
CID 10754101
(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane
CID 101341251
2-[(Z)-2-iodo-4-(methoxymethoxy)but-2-enoxy]oxane
CID 121006090

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate?
The IUPAC name of [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate (CID 101341247) is [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate is CS(=O)(=O)OC/C=C/CO[C@@H]1OCCC[C@H]1I.
What is the InChIKey of [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate?
The InChIKey is DSJCLYGXZVATBI-HLKOZVMDSA-N. The full InChI is InChI=1S/C10H17IO5S/c1-17(12,13)16-8-3-2-6-14-10-9(11)5-4-7-15-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1.
What are the key properties of [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate?
[(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate has a molecular weight of 376.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2S,3R)-3-iodooxan-2-yl]oxybut-2-enyl] methanesulfonate is sourced from PubChem (CID 101341247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).