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

C9H8N4O4S — CID 18464865

IUPAC2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-n2cnnn2)cc1C(=O)O
InChIInChI=1S/C9H8N4O4S/c1-18(16,17)8-3-2-6(4-7(8)9(14)15)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKeyDVSSBCXLQHNEMC-UHFFFAOYSA-N
MW268.25 g/mol
LogP-0.24
Rot. Bonds3

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

2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid (PubChem CID 18464865) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid
PubChem CID18464865
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)c1ccc(-n2cnnn2)cc1C(=O)O
InChIInChI=1S/C9H8N4O4S/c1-18(16,17)8-3-2-6(4-7(8)9(14)15)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKeyDVSSBCXLQHNEMC-UHFFFAOYSA-N
XLogP-0.24
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid (CID 18464865) is 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid is CS(=O)(=O)c1ccc(-n2cnnn2)cc1C(=O)O.
What is the InChIKey of 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is DVSSBCXLQHNEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-18(16,17)8-3-2-6(4-7(8)9(14)15)13-5-10-11-12-13/h2-5H,1H3,(H,14,15).
What are the key properties of 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid?
2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 268.25 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 18464865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).