6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane

C12H14ClNO3S — CID 3422704

IUPAC6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)CO2
InChIInChI=1S/C12H14ClNO3S/c13-10-1-3-11(4-2-10)18(15,16)14-7-5-12(6-8-14)9-17-12/h1-4H,5-9H2
InChIKeyMJCCEIXTLSRFSF-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.89
Rot. Bonds2

About 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane

6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane (PubChem CID 3422704) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane
PubChem CID3422704
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)CO2
InChIInChI=1S/C12H14ClNO3S/c13-10-1-3-11(4-2-10)18(15,16)14-7-5-12(6-8-14)9-17-12/h1-4H,5-9H2
InChIKeyMJCCEIXTLSRFSF-UHFFFAOYSA-N
XLogP1.89
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane (CID 3422704) is 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane is O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)CO2.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane?
The InChIKey is MJCCEIXTLSRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-10-1-3-11(4-2-10)18(15,16)14-7-5-12(6-8-14)9-17-12/h1-4H,5-9H2.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane?
6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane has a molecular weight of 287.77 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-1-oxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 3422704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).