4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

C15H11NO5S — CID 2197105

IUPAC4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H11NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeySZXYUCMJXHGNGH-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.73
Rot. Bonds3

About 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 2197105) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID2197105
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H11NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeySZXYUCMJXHGNGH-UHFFFAOYSA-N
XLogP1.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 353793
ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid
CID 2063586
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
3-[Benzyl(methyl)sulfamoyl]benzoic acid
CID 2422970
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
CID 10528106

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (CID 2197105) is 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is SZXYUCMJXHGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.73, 3 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)methyl]benzoic acid is sourced from PubChem (CID 2197105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).