1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone

C10H10N4O3S — CID 971570

IUPAC1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C10H10N4O3S/c1-7(15)8-4-3-5-9(6-8)14-10(11-12-13-14)18(2,16)17/h3-6H,1-2H3
InChIKeyDKXJEVDXHCBMRP-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.27
Rot. Bonds3

About 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone

1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone (PubChem CID 971570) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone
PubChem CID971570
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C10H10N4O3S/c1-7(15)8-4-3-5-9(6-8)14-10(11-12-13-14)18(2,16)17/h3-6H,1-2H3
InChIKeyDKXJEVDXHCBMRP-UHFFFAOYSA-N
XLogP0.27
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone (CID 971570) is 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone is CC(=O)c1cccc(-n2nnnc2S(C)(=O)=O)c1.
What is the InChIKey of 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone?
The InChIKey is DKXJEVDXHCBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-7(15)8-4-3-5-9(6-8)14-10(11-12-13-14)18(2,16)17/h3-6H,1-2H3.
What are the key properties of 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone?
1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone has a molecular weight of 266.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylsulfonyltetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 971570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).