(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate

C15H11NO5S — CID 10358434

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)10-21-15(18)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBZXOURRFKYYAJK-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.65
Rot. Bonds3

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate (PubChem CID 10358434) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate
PubChem CID10358434
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)10-21-15(18)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBZXOURRFKYYAJK-UHFFFAOYSA-N
XLogP1.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.65
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-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzoate
CID 4916052
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10452703
Dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate
CID 10479967
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl acetate
CID 14493342
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-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate (CID 10358434) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate?
The InChIKey is BZXOURRFKYYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)10-21-15(18)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate has a molecular weight of 317.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl benzoate is sourced from PubChem (CID 10358434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).