ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate

C12H14N4O4S — CID 715241

IUPACethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H14N4O4S/c1-3-20-11(17)8-16-14-12(13-15-16)9-4-6-10(7-5-9)21(2,18)19/h4-7H,3,8H2,1-2H3
InChIKeyKGJJXJHOKPQOQK-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.31
Rot. Bonds5

About ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate

ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate (PubChem CID 715241) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate
PubChem CID715241
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H14N4O4S/c1-3-20-11(17)8-16-14-12(13-15-16)9-4-6-10(7-5-9)21(2,18)19/h4-7H,3,8H2,1-2H3
InChIKeyKGJJXJHOKPQOQK-UHFFFAOYSA-N
XLogP0.31
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate (CID 715241) is ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate?
The InChIKey is KGJJXJHOKPQOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-3-20-11(17)8-16-14-12(13-15-16)9-4-6-10(7-5-9)21(2,18)19/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate has a molecular weight of 310.34 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 715241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).