(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one

C16H13FO3S — CID 11220429

IUPAC(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)C[C@]1(F)S(=O)c1ccccc1
InChIInChI=1S/C16H13FO3S/c17-16(21(19)13-9-5-2-6-10-13)11-14(20-15(16)18)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16+,21?/m1/s1
InChIKeyNNTVCIMOPYFUBB-AFSHEKGVSA-N
MW304.34 g/mol
LogP3.15
Rot. Bonds3

About (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one

(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one (PubChem CID 11220429) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one
PubChem CID11220429
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)C[C@]1(F)S(=O)c1ccccc1
InChIInChI=1S/C16H13FO3S/c17-16(21(19)13-9-5-2-6-10-13)11-14(20-15(16)18)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16+,21?/m1/s1
InChIKeyNNTVCIMOPYFUBB-AFSHEKGVSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one?
The IUPAC name of (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one (CID 11220429) is (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one is O=C1O[C@@H](c2ccccc2)C[C@]1(F)S(=O)c1ccccc1.
What is the InChIKey of (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one?
The InChIKey is NNTVCIMOPYFUBB-AFSHEKGVSA-N. The full InChI is InChI=1S/C16H13FO3S/c17-16(21(19)13-9-5-2-6-10-13)11-14(20-15(16)18)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16+,21?/m1/s1.
What are the key properties of (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one?
(3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one has a molecular weight of 304.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(benzenesulfinyl)-3-fluoro-5-phenyloxolan-2-one is sourced from PubChem (CID 11220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).