(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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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).