3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid

C14H11N5O4S — CID 67316043

IUPAC3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)nc1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)12-2-3-13(15-7-12)9-4-10(14(20)21)6-11(5-9)19-8-16-17-18-19/h2-8H,1H3,(H,20,21)
InChIKeyDQKICQGTSRKVLJ-UHFFFAOYSA-N
MW345.34 g/mol
LogP0.83
Rot. Bonds4

About 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid

3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid (PubChem CID 67316043) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid
PubChem CID67316043
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)nc1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)12-2-3-13(15-7-12)9-4-10(14(20)21)6-11(5-9)19-8-16-17-18-19/h2-8H,1H3,(H,20,21)
InChIKeyDQKICQGTSRKVLJ-UHFFFAOYSA-N
XLogP0.83
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid (CID 67316043) is 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)nc1.
What is the InChIKey of 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is DQKICQGTSRKVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c1-24(22,23)12-2-3-13(15-7-12)9-4-10(14(20)21)6-11(5-9)19-8-16-17-18-19/h2-8H,1H3,(H,20,21).
What are the key properties of 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid?
3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 345.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 67316043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).