5-(benzenesulfonyl)-6-tert-butyloxan-2-one

C15H20O4S — CID 14291365

IUPAC5-(benzenesulfonyl)-6-tert-butyloxan-2-one
SMILESCC(C)(C)C1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(2,3)14-12(9-10-13(16)19-14)20(17,18)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3
InChIKeyJKBZSINSBIUTSO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.58
Rot. Bonds2

About 5-(benzenesulfonyl)-6-tert-butyloxan-2-one

5-(benzenesulfonyl)-6-tert-butyloxan-2-one (PubChem CID 14291365) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-tert-butyloxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-tert-butyloxan-2-one
PubChem CID14291365
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name5-(benzenesulfonyl)-6-tert-butyloxan-2-one
SMILESCC(C)(C)C1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(2,3)14-12(9-10-13(16)19-14)20(17,18)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3
InChIKeyJKBZSINSBIUTSO-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(benzenesulfonyl)-6-tert-butyloxan-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

Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
[(3-Fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 150524223
[(4-Fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 172800597
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-tert-butyloxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-tert-butyloxan-2-one (CID 14291365) is 5-(benzenesulfonyl)-6-tert-butyloxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-tert-butyloxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-tert-butyloxan-2-one is CC(C)(C)C1OC(=O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-tert-butyloxan-2-one?
The InChIKey is JKBZSINSBIUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2,3)14-12(9-10-13(16)19-14)20(17,18)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-6-tert-butyloxan-2-one?
5-(benzenesulfonyl)-6-tert-butyloxan-2-one has a molecular weight of 296.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-tert-butyloxan-2-one is sourced from PubChem (CID 14291365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).