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

C10H9NO5S — CID 2063586

IUPAC3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)
InChIKeyGZWYJHUJOLOMKY-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.31
Rot. Bonds3

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

3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (PubChem CID 2063586) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
PubChem CID2063586
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)
InChIKeyGZWYJHUJOLOMKY-UHFFFAOYSA-N
XLogP0.31
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
Sodium saccharin dihydrate
CID 517320
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
N-(Hydroxyethyl)-1,2-benzisothiazolin-3-One
CID 457527
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (CID 2063586) is 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is O=C(O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The InChIKey is GZWYJHUJOLOMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 2063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).