(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one

C21H24O4S — CID 135007033

IUPAC(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one
SMILESCCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H24O4S/c1-3-7-17-14-25-21(22)20(19(17)16-12-10-15(2)11-13-16)26(23,24)18-8-5-4-6-9-18/h4-6,8-13,17,19-20H,3,7,14H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyWQDLDSLDXGFSCW-SXLOBPIMSA-N
MW372.49 g/mol
LogP3.89
Rot. Bonds5

About (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one

(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one (PubChem CID 135007033) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one
PubChem CID135007033
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one
SMILESCCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H24O4S/c1-3-7-17-14-25-21(22)20(19(17)16-12-10-15(2)11-13-16)26(23,24)18-8-5-4-6-9-18/h4-6,8-13,17,19-20H,3,7,14H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyWQDLDSLDXGFSCW-SXLOBPIMSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one?
The IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one (CID 135007033) is (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one?
The canonical SMILES for (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one is CCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one?
The InChIKey is WQDLDSLDXGFSCW-SXLOBPIMSA-N. The full InChI is InChI=1S/C21H24O4S/c1-3-7-17-14-25-21(22)20(19(17)16-12-10-15(2)11-13-16)26(23,24)18-8-5-4-6-9-18/h4-6,8-13,17,19-20H,3,7,14H2,1-2H3/t17-,19+,20-/m0/s1.
What are the key properties of (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one?
(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one has a molecular weight of 372.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one is sourced from PubChem (CID 135007033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).