(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one

C19H18O4S — CID 50990859

IUPAC(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
SMILESO=C1CC[C@@H](S(=O)(=O)c2ccccc2)[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C19H18O4S/c20-19-14-13-18(24(21,22)16-9-5-2-6-10-16)17(23-19)12-11-15-7-3-1-4-8-15/h1-12,17-18H,13-14H2/b12-11+/t17-,18-/m1/s1
InChIKeyNNEURMOBBDOWNZ-LLSOJIOMSA-N
MW342.42 g/mol
LogP3.25
Rot. Bonds4

About (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one

(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one (PubChem CID 50990859) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one.

Molecular Properties

Compound Name(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
PubChem CID50990859
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
SMILESO=C1CC[C@@H](S(=O)(=O)c2ccccc2)[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C19H18O4S/c20-19-14-13-18(24(21,22)16-9-5-2-6-10-16)17(23-19)12-11-15-7-3-1-4-8-15/h1-12,17-18H,13-14H2/b12-11+/t17-,18-/m1/s1
InChIKeyNNEURMOBBDOWNZ-LLSOJIOMSA-N
XLogP3.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one?
The IUPAC name of (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one (CID 50990859) is (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one.
What is the SMILES notation for (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one?
The canonical SMILES for (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one is O=C1CC[C@@H](S(=O)(=O)c2ccccc2)[C@@H](/C=C/c2ccccc2)O1.
What is the InChIKey of (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one?
The InChIKey is NNEURMOBBDOWNZ-LLSOJIOMSA-N. The full InChI is InChI=1S/C19H18O4S/c20-19-14-13-18(24(21,22)16-9-5-2-6-10-16)17(23-19)12-11-15-7-3-1-4-8-15/h1-12,17-18H,13-14H2/b12-11+/t17-,18-/m1/s1.
What are the key properties of (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one?
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one is sourced from PubChem (CID 50990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).