ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate

C11H12N4O4S — CID 11392294

IUPACethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C11H12N4O4S/c1-2-19-10(16)8-20(17,18)11-12-13-14-15(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVBRKQLJQBBGBKF-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.00
Rot. Bonds5

About ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate

ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate (PubChem CID 11392294) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate
PubChem CID11392294
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Nameethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C11H12N4O4S/c1-2-19-10(16)8-20(17,18)11-12-13-14-15(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVBRKQLJQBBGBKF-UHFFFAOYSA-N
XLogP-0.00
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The IUPAC name of ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate (CID 11392294) is ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The canonical SMILES for ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate is CCOC(=O)CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate?
The InChIKey is VBRKQLJQBBGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-2-19-10(16)8-20(17,18)11-12-13-14-15(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate?
ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate has a molecular weight of 296.31 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate is sourced from PubChem (CID 11392294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).