2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid

C9H7NO5S — CID 818753

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKeyMQAZHTHFEBUHCD-UHFFFAOYSA-N
MW241.22 g/mol
LogP-0.08
Rot. Bonds2

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

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid (PubChem CID 818753) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
PubChem CID818753
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKeyMQAZHTHFEBUHCD-UHFFFAOYSA-N
XLogP-0.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid (CID 818753) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid is O=C(O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The InChIKey is MQAZHTHFEBUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid has a molecular weight of 241.22 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 818753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).