6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid

C13H15NO5S — CID 13059138

IUPAC6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S/c15-12(16)8-2-1-5-9-14-13(17)10-6-3-4-7-11(10)20(14,18)19/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)
InChIKeyBMEUMLHBRFDNDO-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.48
Rot. Bonds6

About 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid

6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid (PubChem CID 13059138) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid
PubChem CID13059138
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S/c15-12(16)8-2-1-5-9-14-13(17)10-6-3-4-7-11(10)20(14,18)19/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)
InChIKeyBMEUMLHBRFDNDO-UHFFFAOYSA-N
XLogP1.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid?
The IUPAC name of 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid (CID 13059138) is 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid?
The InChIKey is BMEUMLHBRFDNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(16)8-2-1-5-9-14-13(17)10-6-3-4-7-11(10)20(14,18)19/h3-4,6-7H,1-2,5,8-9H2,(H,15,16).
What are the key properties of 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid?
6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoic acid is sourced from PubChem (CID 13059138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).