4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid

C11H11NO5S — CID 6473224

IUPAC4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyKNAWULHKVRITGT-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.70
Rot. Bonds4

About 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid

4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid (PubChem CID 6473224) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
PubChem CID6473224
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyKNAWULHKVRITGT-UHFFFAOYSA-N
XLogP0.70
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid?
The IUPAC name of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid (CID 6473224) is 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid?
The canonical SMILES for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid?
The InChIKey is KNAWULHKVRITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14).
What are the key properties of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid?
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid is sourced from PubChem (CID 6473224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).