(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one

C16H13FO3S — CID 46930651

IUPAC(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C16H13FO3S/c17-11-6-8-12(9-7-11)21-15-13(18)14(20-16(15)19)10-4-2-1-3-5-10/h1-9,13-15,18H/t13-,14+,15-/m1/s1
InChIKeyHDHWQOXOLQRBDK-QLFBSQMISA-N
MW304.34 g/mol
LogP2.95
Rot. Bonds3

About (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one (PubChem CID 46930651) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
PubChem CID46930651
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C16H13FO3S/c17-11-6-8-12(9-7-11)21-15-13(18)14(20-16(15)19)10-4-2-1-3-5-10/h1-9,13-15,18H/t13-,14+,15-/m1/s1
InChIKeyHDHWQOXOLQRBDK-QLFBSQMISA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tetramic acid, 72
CID 91899482
(3S,5R)-3-fluoro-5-phenyl-3-phenylsulfanyloxolan-2-one
CID 11748209
5-Ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
CID 15384002
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate
CID 121331709
[2-(2-Fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate
CID 141047093
benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 142354565
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10779430
5-Phenyl-4-(phenylsulfanyl)oxolan-2-one
CID 12596463
ethyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949359
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844706
ethyl 2-[(2R,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844707
ethyl 2-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844708

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one (CID 46930651) is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one is O=C1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1Sc1ccc(F)cc1.
What is the InChIKey of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one?
The InChIKey is HDHWQOXOLQRBDK-QLFBSQMISA-N. The full InChI is InChI=1S/C16H13FO3S/c17-11-6-8-12(9-7-11)21-15-13(18)14(20-16(15)19)10-4-2-1-3-5-10/h1-9,13-15,18H/t13-,14+,15-/m1/s1.
What are the key properties of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one?
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one has a molecular weight of 304.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one is sourced from PubChem (CID 46930651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).