(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

C17H14O4S — CID 10935927

IUPAC(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@@H]2C[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14O4S/c18-16-17(22(19,20)13-9-5-2-6-10-13)11-14(17)15(21-16)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15+,17+/m0/s1
InChIKeyGKEOKBAVHNPALE-ZMSDIMECSA-N
MW314.36 g/mol
LogP2.52
Rot. Bonds3

About (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 10935927) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID10935927
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@@H]2C[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14O4S/c18-16-17(22(19,20)13-9-5-2-6-10-13)11-14(17)15(21-16)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15+,17+/m0/s1
InChIKeyGKEOKBAVHNPALE-ZMSDIMECSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-3-fluoro-5-phenyl-3-phenylsulfanyloxolan-2-one
CID 11748209
4-(3,4-Difluorophenyl)-5-(4-methylsulfonylphenyl)oxolan-2-one
CID 60085415
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
5-Phenyl-4-(phenylsulfanyl)oxolan-2-one
CID 12596463
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125
5-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 15920907
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
CID 122380835
(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911745
(1R,4S,8S)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911746
(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135050412
(4R,5S)-5-phenyl-4-phenylsulfanyloxolan-2-one
CID 138983338

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 10935927) is (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is O=C1O[C@H](c2ccccc2)[C@@H]2C[C@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GKEOKBAVHNPALE-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H14O4S/c18-16-17(22(19,20)13-9-5-2-6-10-13)11-14(17)15(21-16)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15+,17+/m0/s1.
What are the key properties of (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 314.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1-(benzenesulfonyl)-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10935927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).