(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane

C17H16O3S — CID 10870308

IUPAC(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
SMILESO=S(=O)(c1ccccc1)C1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C17H16O3S/c18-21(19,14-9-5-2-6-10-14)17(11-15-16(12-17)20-15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,17?
InChIKeyPQLDEGQQCJAVCE-SJPCQFCGSA-N
MW300.38 g/mol
LogP2.92
Rot. Bonds3

About (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane

(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 10870308) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
PubChem CID10870308
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
SMILESO=S(=O)(c1ccccc1)C1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C17H16O3S/c18-21(19,14-9-5-2-6-10-14)17(11-15-16(12-17)20-15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,17?
InChIKeyPQLDEGQQCJAVCE-SJPCQFCGSA-N
XLogP2.92
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.92
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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Related Compounds

(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
CID 101477594
(3aS,5R,6aS)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
CID 23640968
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane
CID 123959621
1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene
CID 717500
(2S,6R)-1-(benzenesulfonyl)-7-phenyltricyclo[4.1.0.02,7]heptane
CID 23726952
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939
(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
CID 10774046
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 150543071
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane (CID 10870308) is (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane is O=S(=O)(c1ccccc1)C1(c2ccccc2)C[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is PQLDEGQQCJAVCE-SJPCQFCGSA-N. The full InChI is InChI=1S/C17H16O3S/c18-21(19,14-9-5-2-6-10-14)17(11-15-16(12-17)20-15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,17?.
What are the key properties of (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane?
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 300.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 10870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).