(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane

C18H22O3S — CID 138984112

IUPAC(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
SMILESC=CCC[C@@]1(CC=C)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O3S/c1-3-5-12-17(11-4-2)18(13-15(18)14-21-17)22(19,20)16-9-7-6-8-10-16/h3-4,6-10,15H,1-2,5,11-14H2/t15-,17-,18+/m1/s1
InChIKeyAZYBIHRRTPFKOS-NXHRZFHOSA-N
MW318.44 g/mol
LogP3.53
Rot. Bonds7

About (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane

(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane (PubChem CID 138984112) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
PubChem CID138984112
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
SMILESC=CCC[C@@]1(CC=C)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O3S/c1-3-5-12-17(11-4-2)18(13-15(18)14-21-17)22(19,20)16-9-7-6-8-10-16/h3-4,6-10,15H,1-2,5,11-14H2/t15-,17-,18+/m1/s1
InChIKeyAZYBIHRRTPFKOS-NXHRZFHOSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 15429828
(1S,2S,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,4'-cyclohexene]
CID 138984015
(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol
CID 138984111
1-[4-(Methylsulfonyl)phenyl]-6-oxaspiro[2.5]octane
CID 146106285
(1-Methoxy-4-(phenylsulfonyl)pent-4-en-2-yl)benzene
CID 168008398
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane (CID 138984112) is (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane is C=CCC[C@@]1(CC=C)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane?
The InChIKey is AZYBIHRRTPFKOS-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H22O3S/c1-3-5-12-17(11-4-2)18(13-15(18)14-21-17)22(19,20)16-9-7-6-8-10-16/h3-4,6-10,15H,1-2,5,11-14H2/t15-,17-,18+/m1/s1.
What are the key properties of (1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane?
(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane has a molecular weight of 318.44 g/mol, XLogP of 3.53, 7 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)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 138984112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).