3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid

C14H9NO6S2 — CID 3238639

IUPAC3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C14H9NO6S2/c16-13(17)8-2-1-3-10(6-8)23(19,20)15-9-4-5-11-12(7-9)22-14(18)21-11/h1-7,15H,(H,16,17)
InChIKeyCJBBGEIKIUQFMS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.35
Rot. Bonds4

About 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid

3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid (PubChem CID 3238639) has the molecular formula C14H9NO6S2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid
PubChem CID3238639
Molecular FormulaC14H9NO6S2
Molecular Weight351.36 g/mol
Exact Mass350.99
IUPAC Name3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C14H9NO6S2/c16-13(17)8-2-1-3-10(6-8)23(19,20)15-9-4-5-11-12(7-9)22-14(18)21-11/h1-7,15H,(H,16,17)
InChIKeyCJBBGEIKIUQFMS-UHFFFAOYSA-N
XLogP2.35
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid (CID 3238639) is 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1.
What is the InChIKey of 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid?
The InChIKey is CJBBGEIKIUQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO6S2/c16-13(17)8-2-1-3-10(6-8)23(19,20)15-9-4-5-11-12(7-9)22-14(18)21-11/h1-7,15H,(H,16,17).
What are the key properties of 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid?
3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3238639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).