tert-butyl 2-(benzenesulfonyl)acetate

C12H16O4S — CID 11032496

IUPACtert-butyl 2-(benzenesulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyJAZACHFHMFLLOZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl 2-(benzenesulfonyl)acetate

tert-butyl 2-(benzenesulfonyl)acetate (PubChem CID 11032496) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is tert-butyl 2-(benzenesulfonyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(benzenesulfonyl)acetate
PubChem CID11032496
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nametert-butyl 2-(benzenesulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyJAZACHFHMFLLOZ-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzenesulfonyl)acetate?
The IUPAC name of tert-butyl 2-(benzenesulfonyl)acetate (CID 11032496) is tert-butyl 2-(benzenesulfonyl)acetate.
What is the SMILES notation for tert-butyl 2-(benzenesulfonyl)acetate?
The canonical SMILES for tert-butyl 2-(benzenesulfonyl)acetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzenesulfonyl)acetate?
The InChIKey is JAZACHFHMFLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-(benzenesulfonyl)acetate?
tert-butyl 2-(benzenesulfonyl)acetate has a molecular weight of 256.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzenesulfonyl)acetate is sourced from PubChem (CID 11032496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).