3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid

C12H14N4O4S — CID 66042822

IUPAC3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14N4O4S/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)21(2,19)20/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyZNJUSIDAQMXQRM-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.78
Rot. Bonds5

About 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid

3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66042822) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66042822
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14N4O4S/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)21(2,19)20/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyZNJUSIDAQMXQRM-UHFFFAOYSA-N
XLogP0.78
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid (CID 66042822) is 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is ZNJUSIDAQMXQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-8(6-11(17)18)16-12(13-14-15-16)9-4-3-5-10(7-9)21(2,19)20/h3-5,7-8H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 310.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66042822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).