[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate

C13H15FINO4S — CID 134990803

IUPAC[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(CCI)c1noc2cc(F)ccc12
InChIInChI=1S/C13H15FINO4S/c1-21(17,18)19-7-5-9(4-6-15)13-11-3-2-10(14)8-12(11)20-16-13/h2-3,8-9H,4-7H2,1H3
InChIKeyZPULOUGYPVWGBC-UHFFFAOYSA-N
MW427.24 g/mol
LogP3.24
Rot. Bonds7

About [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate

[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate (PubChem CID 134990803) has the molecular formula C13H15FINO4S and a molecular weight of 427.24 g/mol. Its IUPAC name is [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate.

Molecular Properties

Compound Name[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate
PubChem CID134990803
Molecular FormulaC13H15FINO4S
Molecular Weight427.24 g/mol
Exact Mass426.98
IUPAC Name[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(CCI)c1noc2cc(F)ccc12
InChIInChI=1S/C13H15FINO4S/c1-21(17,18)19-7-5-9(4-6-15)13-11-3-2-10(14)8-12(11)20-16-13/h2-3,8-9H,4-7H2,1H3
InChIKeyZPULOUGYPVWGBC-UHFFFAOYSA-N
XLogP3.24
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 53.24
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate?
The IUPAC name of [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate (CID 134990803) is [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate.
What is the SMILES notation for [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate?
The canonical SMILES for [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate is CS(=O)(=O)OCCC(CCI)c1noc2cc(F)ccc12.
What is the InChIKey of [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate?
The InChIKey is ZPULOUGYPVWGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FINO4S/c1-21(17,18)19-7-5-9(4-6-15)13-11-3-2-10(14)8-12(11)20-16-13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate?
[3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate has a molecular weight of 427.24 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoro-1,2-benzoxazol-3-yl)-5-iodopentyl] methanesulfonate is sourced from PubChem (CID 134990803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).