benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

C15H11NO5S — CID 91338828

IUPACbenzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyXGLMDKUAVBZGLN-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.17
Rot. Bonds2

About benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (PubChem CID 91338828) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
PubChem CID91338828
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Namebenzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyXGLMDKUAVBZGLN-UHFFFAOYSA-N
XLogP2.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
Methyl 4-(isoindolin-2-ylsulfonyl)benzoate
CID 4916052
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10452703
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate
CID 10254338
(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 2,6-bis(trifluoromethyl)benzoate
CID 10434048
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
CID 10502109
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 10504894
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
CID 10622602

Frequently Asked Questions

What is the IUPAC name of benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The IUPAC name of benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (CID 91338828) is benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is O=C(OCc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The InChIKey is XGLMDKUAVBZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 91338828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).