(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one

C15H20O5S — CID 11174418

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCO
InChIInChI=1S/C15H20O5S/c1-2-6-13-12(9-10-16)14(15(17)20-13)21(18,19)11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyJBAQGIDTLVOAJS-MCIONIFRSA-N
MW312.39 g/mol
LogP1.55
Rot. Bonds6

About (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one (PubChem CID 11174418) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
PubChem CID11174418
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCO
InChIInChI=1S/C15H20O5S/c1-2-6-13-12(9-10-16)14(15(17)20-13)21(18,19)11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyJBAQGIDTLVOAJS-MCIONIFRSA-N
XLogP1.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one (CID 11174418) is (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one is CCC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCO.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
The InChIKey is JBAQGIDTLVOAJS-MCIONIFRSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-6-13-12(9-10-16)14(15(17)20-13)21(18,19)11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one has a molecular weight of 312.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one is sourced from PubChem (CID 11174418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).