5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole

C9H9ClN4O2S — CID 43134776

IUPAC5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C9H9ClN4O2S/c1-17(15,16)8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKeyBHBNOEHNPPKVED-UHFFFAOYSA-N
MW272.72 g/mol
LogP0.80
Rot. Bonds3

About 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole

5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole (PubChem CID 43134776) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole
PubChem CID43134776
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C9H9ClN4O2S/c1-17(15,16)8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKeyBHBNOEHNPPKVED-UHFFFAOYSA-N
XLogP0.80
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole (CID 43134776) is 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole is CS(=O)(=O)c1ccc(-n2nnnc2CCl)cc1.
What is the InChIKey of 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole?
The InChIKey is BHBNOEHNPPKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-17(15,16)8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole?
5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole has a molecular weight of 272.72 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(4-methylsulfonylphenyl)tetrazole is sourced from PubChem (CID 43134776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).