7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid

C7H6N2O4S2 — CID 10848001

IUPAC7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid
SMILESCSc1ccc(S(=O)(=O)O)c2nonc12
InChIInChI=1S/C7H6N2O4S2/c1-14-4-2-3-5(15(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12)
InChIKeyPSQFKAWTQHYZJL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.19
Rot. Bonds2

About 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid

7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid (PubChem CID 10848001) has the molecular formula C7H6N2O4S2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid.

Molecular Properties

Compound Name7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid
PubChem CID10848001
Molecular FormulaC7H6N2O4S2
Molecular Weight246.27 g/mol
Exact Mass245.98
IUPAC Name7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid
SMILESCSc1ccc(S(=O)(=O)O)c2nonc12
InChIInChI=1S/C7H6N2O4S2/c1-14-4-2-3-5(15(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12)
InChIKeyPSQFKAWTQHYZJL-UHFFFAOYSA-N
XLogP1.19
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid?
The IUPAC name of 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid (CID 10848001) is 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid.
What is the SMILES notation for 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid?
The canonical SMILES for 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid is CSc1ccc(S(=O)(=O)O)c2nonc12.
What is the InChIKey of 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid?
The InChIKey is PSQFKAWTQHYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S2/c1-14-4-2-3-5(15(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12).
What are the key properties of 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid?
7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid has a molecular weight of 246.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2,1,3-benzoxadiazole-4-sulfonic acid is sourced from PubChem (CID 10848001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).