tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate

C13H15FN4O4S — CID 101414548

IUPACtert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate
SMILESCC(C)(C)OC(=O)C(F)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H15FN4O4S/c1-13(2,3)22-11(19)10(14)23(20,21)12-15-16-17-18(12)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyQFIHVSYWYHEGOQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.07
Rot. Bonds4

About tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate

tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate (PubChem CID 101414548) has the molecular formula C13H15FN4O4S and a molecular weight of 342.35 g/mol. Its IUPAC name is tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate
PubChem CID101414548
Molecular FormulaC13H15FN4O4S
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC Nametert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate
SMILESCC(C)(C)OC(=O)C(F)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H15FN4O4S/c1-13(2,3)22-11(19)10(14)23(20,21)12-15-16-17-18(12)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyQFIHVSYWYHEGOQ-UHFFFAOYSA-N
XLogP1.07
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate 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 tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The IUPAC name of tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate (CID 101414548) is tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate is CC(C)(C)OC(=O)C(F)S(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The InChIKey is QFIHVSYWYHEGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O4S/c1-13(2,3)22-11(19)10(14)23(20,21)12-15-16-17-18(12)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate?
tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate has a molecular weight of 342.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfonylacetate is sourced from PubChem (CID 101414548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).