3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane

C15H17NO4S — CID 117492332

IUPAC3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane
SMILESO=C=NC1(c2ccccc2S(=O)(=O)C2COC2)CCCC1
InChIInChI=1S/C15H17NO4S/c17-11-16-15(7-3-4-8-15)13-5-1-2-6-14(13)21(18,19)12-9-20-10-12/h1-2,5-6,12H,3-4,7-10H2
InChIKeyOFFYATCLGXWVET-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.96
Rot. Bonds4

About 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane

3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane (PubChem CID 117492332) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane.

Molecular Properties

Compound Name3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane
PubChem CID117492332
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane
SMILESO=C=NC1(c2ccccc2S(=O)(=O)C2COC2)CCCC1
InChIInChI=1S/C15H17NO4S/c17-11-16-15(7-3-4-8-15)13-5-1-2-6-14(13)21(18,19)12-9-20-10-12/h1-2,5-6,12H,3-4,7-10H2
InChIKeyOFFYATCLGXWVET-UHFFFAOYSA-N
XLogP1.96
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane?
The IUPAC name of 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane (CID 117492332) is 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane.
What is the SMILES notation for 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane?
The canonical SMILES for 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane is O=C=NC1(c2ccccc2S(=O)(=O)C2COC2)CCCC1.
What is the InChIKey of 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane?
The InChIKey is OFFYATCLGXWVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-11-16-15(7-3-4-8-15)13-5-1-2-6-14(13)21(18,19)12-9-20-10-12/h1-2,5-6,12H,3-4,7-10H2.
What are the key properties of 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane?
3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane has a molecular weight of 307.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-isocyanatocyclopentyl)phenyl]sulfonyloxetane is sourced from PubChem (CID 117492332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).