3-heptylsulfonyloxetane

C10H20O3S — CID 129081842

IUPAC3-heptylsulfonyloxetane
SMILESCCCCCCCS(=O)(=O)C1COC1
InChIInChI=1S/C10H20O3S/c1-2-3-4-5-6-7-14(11,12)10-8-13-9-10/h10H,2-9H2,1H3
InChIKeyRTTWQCIDCUYVFQ-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.77
Rot. Bonds7

About 3-heptylsulfonyloxetane

3-heptylsulfonyloxetane (PubChem CID 129081842) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3-heptylsulfonyloxetane.

Molecular Properties

Compound Name3-heptylsulfonyloxetane
PubChem CID129081842
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3-heptylsulfonyloxetane
SMILESCCCCCCCS(=O)(=O)C1COC1
InChIInChI=1S/C10H20O3S/c1-2-3-4-5-6-7-14(11,12)10-8-13-9-10/h10H,2-9H2,1H3
InChIKeyRTTWQCIDCUYVFQ-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptylsulfonyloxetane?
The IUPAC name of 3-heptylsulfonyloxetane (CID 129081842) is 3-heptylsulfonyloxetane.
What is the SMILES notation for 3-heptylsulfonyloxetane?
The canonical SMILES for 3-heptylsulfonyloxetane is CCCCCCCS(=O)(=O)C1COC1.
What is the InChIKey of 3-heptylsulfonyloxetane?
The InChIKey is RTTWQCIDCUYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-2-3-4-5-6-7-14(11,12)10-8-13-9-10/h10H,2-9H2,1H3.
What are the key properties of 3-heptylsulfonyloxetane?
3-heptylsulfonyloxetane has a molecular weight of 220.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfonyloxetane is sourced from PubChem (CID 129081842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).