5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole

C15H14N4O3S — CID 970664

IUPAC5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole
SMILESCOc1cccc(-n2nnnc2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H14N4O3S/c1-22-14-9-5-8-13(10-14)19-15(16-17-18-19)23(20,21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyDAGGFCFDRQLXAV-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.64
Rot. Bonds5

About 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole

5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole (PubChem CID 970664) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole
PubChem CID970664
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole
SMILESCOc1cccc(-n2nnnc2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H14N4O3S/c1-22-14-9-5-8-13(10-14)19-15(16-17-18-19)23(20,21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyDAGGFCFDRQLXAV-UHFFFAOYSA-N
XLogP1.64
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole?
The IUPAC name of 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole (CID 970664) is 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole?
The canonical SMILES for 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole is COc1cccc(-n2nnnc2S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole?
The InChIKey is DAGGFCFDRQLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-22-14-9-5-8-13(10-14)19-15(16-17-18-19)23(20,21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole?
5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole has a molecular weight of 330.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1-(3-methoxyphenyl)tetrazole is sourced from PubChem (CID 970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).