sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid

C10H9N3O8S — CID 175137667

IUPACsulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H7N3O4.H2O4S/c14-9(15)6-1-3-7(4-2-6)10(16)17-8-5-11-13-12-8;1-5(2,3)4/h1-5H,(H,14,15)(H,11,12,13);(H2,1,2,3,4)
InChIKeyHNFMKMFJSXUHNW-UHFFFAOYSA-N
MW331.26 g/mol
LogP0.07
Rot. Bonds3

About sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid

sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid (PubChem CID 175137667) has the molecular formula C10H9N3O8S and a molecular weight of 331.26 g/mol. Its IUPAC name is sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Namesulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
PubChem CID175137667
Molecular FormulaC10H9N3O8S
Molecular Weight331.26 g/mol
Exact Mass331.01
IUPAC Namesulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H7N3O4.H2O4S/c14-9(15)6-1-3-7(4-2-6)10(16)17-8-5-11-13-12-8;1-5(2,3)4/h1-5H,(H,14,15)(H,11,12,13);(H2,1,2,3,4)
InChIKeyHNFMKMFJSXUHNW-UHFFFAOYSA-N
XLogP0.07
TPSA179.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid?
The IUPAC name of sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid (CID 175137667) is sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid.
What is the SMILES notation for sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid?
The canonical SMILES for sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid is O=C(O)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid?
The InChIKey is HNFMKMFJSXUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4.H2O4S/c14-9(15)6-1-3-7(4-2-6)10(16)17-8-5-11-13-12-8;1-5(2,3)4/h1-5H,(H,14,15)(H,11,12,13);(H2,1,2,3,4).
What are the key properties of sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid?
sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid has a molecular weight of 331.26 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 175137667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).