tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate

C14H18O6S — CID 13390693

IUPACtert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O6S/c1-14(2,3)20-13(16)9-11(15)10-19-21(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyGMDINVMHMXZRPB-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate

tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate (PubChem CID 13390693) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate
PubChem CID13390693
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Nametert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O6S/c1-14(2,3)20-13(16)9-11(15)10-19-21(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyGMDINVMHMXZRPB-UHFFFAOYSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate (CID 13390693) is tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate?
The InChIKey is GMDINVMHMXZRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-14(2,3)20-13(16)9-11(15)10-19-21(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate?
tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate has a molecular weight of 314.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate is sourced from PubChem (CID 13390693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).