methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate

C11H12N4O4S — CID 15007340

IUPACmethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12N4O4S/c1-19-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)20(2,17)18/h3-6H,7H2,1-2H3
InChIKeyKFTKLCBWOPJVND-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.08
Rot. Bonds4

About methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate

methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate (PubChem CID 15007340) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate
PubChem CID15007340
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Namemethyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12N4O4S/c1-19-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)20(2,17)18/h3-6H,7H2,1-2H3
InChIKeyKFTKLCBWOPJVND-UHFFFAOYSA-N
XLogP-0.08
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl {5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}acetate
CID 715241
ethyl (5-phenyl-1H-tetrazol-1-yl)acetate
CID 676942
Methyl 2-[5-(4-methylphenyl)-1H-1,2,3,4-tetrazol-1-YL]acetate
CID 15007249
Methyl 5phenyl-1-tetrazoleacetate
CID 15007244
Methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate
CID 15007298
Methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate
CID 15007299
Methyl 2-[5-[4-[di(propan-2-yl)sulfamoyl]phenyl]tetrazol-1-yl]acetate
CID 15007300
2-[5-(4-Methylsulfanylphenyl)tetrazol-1-yl]acetic acid
CID 15007337
Methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate
CID 15007338
2-[5-(4-Methylsulfinylphenyl)tetrazol-1-yl]acetic acid
CID 15007339
2-[5-(4-Methylsulfonylphenyl)tetrazol-1-yl]acetic acid
CID 15007341
2-[5-[4-(Butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid
CID 15007342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate (CID 15007340) is methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate?
The InChIKey is KFTKLCBWOPJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-19-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)20(2,17)18/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate?
methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate has a molecular weight of 296.31 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylsulfonylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 15007340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).