3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

C14H16O3S — CID 71322746

IUPAC3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESO=S(=O)(c1ccccc1)C1OC12CC1CCC2C1
InChIInChI=1S/C14H16O3S/c15-18(16,12-4-2-1-3-5-12)13-14(17-13)9-10-6-7-11(14)8-10/h1-5,10-11,13H,6-9H2
InChIKeyCGRCNOGGLVDXLR-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.38
Rot. Bonds2

About 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (PubChem CID 71322746) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].

Molecular Properties

Compound Name3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
PubChem CID71322746
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESO=S(=O)(c1ccccc1)C1OC12CC1CCC2C1
InChIInChI=1S/C14H16O3S/c15-18(16,12-4-2-1-3-5-12)13-14(17-13)9-10-6-7-11(14)8-10/h1-5,10-11,13H,6-9H2
InChIKeyCGRCNOGGLVDXLR-UHFFFAOYSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.38
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 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The IUPAC name of 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (CID 71322746) is 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].
What is the SMILES notation for 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The canonical SMILES for 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is O=S(=O)(c1ccccc1)C1OC12CC1CCC2C1.
What is the InChIKey of 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The InChIKey is CGRCNOGGLVDXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-18(16,12-4-2-1-3-5-12)13-14(17-13)9-10-6-7-11(14)8-10/h1-5,10-11,13H,6-9H2.
What are the key properties of 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] has a molecular weight of 264.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is sourced from PubChem (CID 71322746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).