2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid

C9H7NO4S2 — CID 19909442

IUPAC2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1c[nH]c(=S)o1
InChIInChI=1S/C9H7NO4S2/c11-16(12,13)8-4-2-1-3-6(8)7-5-10-9(15)14-7/h1-5H,(H,10,15)(H,11,12,13)
InChIKeyWDVUDKGQJGPDST-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.25
Rot. Bonds2

About 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid

2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid (PubChem CID 19909442) has the molecular formula C9H7NO4S2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid
PubChem CID19909442
Molecular FormulaC9H7NO4S2
Molecular Weight257.29 g/mol
Exact Mass256.98
IUPAC Name2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1c[nH]c(=S)o1
InChIInChI=1S/C9H7NO4S2/c11-16(12,13)8-4-2-1-3-6(8)7-5-10-9(15)14-7/h1-5H,(H,10,15)(H,11,12,13)
InChIKeyWDVUDKGQJGPDST-UHFFFAOYSA-N
XLogP2.25
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid?
The IUPAC name of 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid (CID 19909442) is 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid?
The canonical SMILES for 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1c[nH]c(=S)o1.
What is the InChIKey of 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid?
The InChIKey is WDVUDKGQJGPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S2/c11-16(12,13)8-4-2-1-3-6(8)7-5-10-9(15)14-7/h1-5H,(H,10,15)(H,11,12,13).
What are the key properties of 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid?
2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid has a molecular weight of 257.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-3H-1,3-oxazol-5-yl)benzenesulfonic acid is sourced from PubChem (CID 19909442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).