4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid

C21H16N4O4S — CID 158665467

IUPAC4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C21H16N4O4S/c26-21(27)20-10-9-16(15-5-2-1-3-6-15)11-17(20)13-30(28,29)19-8-4-7-18(12-19)25-14-22-23-24-25/h1-12,14H,13H2,(H,26,27)
InChIKeyIDHHQARYONSPQC-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.00
Rot. Bonds6

About 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid

4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid (PubChem CID 158665467) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid
PubChem CID158665467
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C21H16N4O4S/c26-21(27)20-10-9-16(15-5-2-1-3-6-15)11-17(20)13-30(28,29)19-8-4-7-18(12-19)25-14-22-23-24-25/h1-12,14H,13H2,(H,26,27)
InChIKeyIDHHQARYONSPQC-UHFFFAOYSA-N
XLogP3.00
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid (CID 158665467) is 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid?
The InChIKey is IDHHQARYONSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-21(27)20-10-9-16(15-5-2-1-3-6-15)11-17(20)13-30(28,29)19-8-4-7-18(12-19)25-14-22-23-24-25/h1-12,14H,13H2,(H,26,27).
What are the key properties of 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid?
4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid has a molecular weight of 420.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 158665467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).