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

C14H11N5O4S — CID 68730250

IUPAC3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-c3nn[nH]n3)c2)nc1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)11-2-3-12(15-7-11)8-4-9(13-16-18-19-17-13)6-10(5-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyKDJIXLBYVYPVPI-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.03
Rot. Bonds4

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

3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 68730250) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid
PubChem CID68730250
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-c3nn[nH]n3)c2)nc1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)11-2-3-12(15-7-11)8-4-9(13-16-18-19-17-13)6-10(5-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyKDJIXLBYVYPVPI-UHFFFAOYSA-N
XLogP1.03
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid (CID 68730250) is 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-c3nn[nH]n3)c2)nc1.
What is the InChIKey of 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is KDJIXLBYVYPVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c1-24(22,23)11-2-3-12(15-7-11)8-4-9(13-16-18-19-17-13)6-10(5-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid?
3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 345.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 68730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).