(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]

C16H18O3S — CID 138984015

IUPAC(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@@]21CC=CCC1
InChIInChI=1S/C16H18O3S/c17-20(18,14-7-3-1-4-8-14)16-11-13(16)12-19-15(16)9-5-2-6-10-15/h1-5,7-8,13H,6,9-12H2/t13-,15-,16+/m1/s1
InChIKeyLQLIQRPAEUUVQA-BMFZPTHFSA-N
MW290.38 g/mol
LogP2.73
Rot. Bonds2

About (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]

(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] (PubChem CID 138984015) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene].

Molecular Properties

Compound Name(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]
PubChem CID138984015
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@@]21CC=CCC1
InChIInChI=1S/C16H18O3S/c17-20(18,14-7-3-1-4-8-14)16-11-13(16)12-19-15(16)9-5-2-6-10-15/h1-5,7-8,13H,6,9-12H2/t13-,15-,16+/m1/s1
InChIKeyLQLIQRPAEUUVQA-BMFZPTHFSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] with MolForge

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Related Compounds

4-Cyclopropyl-2-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174840073
3-Cyclopropyl-2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 175305941
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
CID 138984112
2-Methyl-2-(2-(phenylsulfonyl)allyl)tetrahydrofuran
CID 168008445
4-(2-Fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
CID 79907623
4-(4-Fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
CID 79907626
9-(4-Fluorophenyl)sulfonyl-6-oxa-2-thiaspiro[4.5]decane
CID 79922411
9-(4-Fluorophenyl)sulfonyl-6-oxaspiro[4.5]decane
CID 79922537
9-(2-Fluorophenyl)sulfonyl-6-oxa-2-thiaspiro[4.5]decane
CID 79923054
9-(2-Fluorophenyl)sulfonyl-6-oxaspiro[4.5]decane
CID 79923182
4-(3-Fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
CID 80046271

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]?
The IUPAC name of (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] (CID 138984015) is (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene].
What is the SMILES notation for (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]?
The canonical SMILES for (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] is O=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@@]21CC=CCC1.
What is the InChIKey of (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]?
The InChIKey is LQLIQRPAEUUVQA-BMFZPTHFSA-N. The full InChI is InChI=1S/C16H18O3S/c17-20(18,14-7-3-1-4-8-14)16-11-13(16)12-19-15(16)9-5-2-6-10-15/h1-5,7-8,13H,6,9-12H2/t13-,15-,16+/m1/s1.
What are the key properties of (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]?
(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] has a molecular weight of 290.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene] is sourced from PubChem (CID 138984015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).