6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid

C7H4ClNO4S2 — CID 19878881

IUPAC6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2oc(=S)[nH]c12
InChIInChI=1S/C7H4ClNO4S2/c8-3-1-4-6(9-7(14)13-4)5(2-3)15(10,11)12/h1-2H,(H,9,14)(H,10,11,12)
InChIKeyJKBXBAKRELWOOG-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.39
Rot. Bonds1

About 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid

6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid (PubChem CID 19878881) has the molecular formula C7H4ClNO4S2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid.

Molecular Properties

Compound Name6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid
PubChem CID19878881
Molecular FormulaC7H4ClNO4S2
Molecular Weight265.70 g/mol
Exact Mass264.93
IUPAC Name6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2oc(=S)[nH]c12
InChIInChI=1S/C7H4ClNO4S2/c8-3-1-4-6(9-7(14)13-4)5(2-3)15(10,11)12/h1-2H,(H,9,14)(H,10,11,12)
InChIKeyJKBXBAKRELWOOG-UHFFFAOYSA-N
XLogP2.39
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.39
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 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid?
The IUPAC name of 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid (CID 19878881) is 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid.
What is the SMILES notation for 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid?
The canonical SMILES for 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid is O=S(=O)(O)c1cc(Cl)cc2oc(=S)[nH]c12.
What is the InChIKey of 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid?
The InChIKey is JKBXBAKRELWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4S2/c8-3-1-4-6(9-7(14)13-4)5(2-3)15(10,11)12/h1-2H,(H,9,14)(H,10,11,12).
What are the key properties of 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid?
6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid has a molecular weight of 265.70 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonic acid is sourced from PubChem (CID 19878881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).