(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate

C17H15NO5S — CID 10088912

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-11-6-5-7-12(2)15(11)17(20)23-10-18-16(19)13-8-3-4-9-14(13)24(18,21)22/h3-9H,10H2,1-2H3
InChIKeyATXUOVHQRVTAQB-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.26
Rot. Bonds3

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate (PubChem CID 10088912) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
PubChem CID10088912
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-11-6-5-7-12(2)15(11)17(20)23-10-18-16(19)13-8-3-4-9-14(13)24(18,21)22/h3-9H,10H2,1-2H3
InChIKeyATXUOVHQRVTAQB-UHFFFAOYSA-N
XLogP2.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.26
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 2,6-dimethylbenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate (CID 10088912) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate?
The InChIKey is ATXUOVHQRVTAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-6-5-7-12(2)15(11)17(20)23-10-18-16(19)13-8-3-4-9-14(13)24(18,21)22/h3-9H,10H2,1-2H3.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate has a molecular weight of 345.38 g/mol, XLogP of 2.26, 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 2,6-dimethylbenzoate is sourced from PubChem (CID 10088912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).