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

C15H9Cl2NO5S — CID 10452703

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H9Cl2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2
InChIKeyBICFHPJPQCDSDL-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.95
Rot. Bonds3

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10452703) has the molecular formula C15H9Cl2NO5S and a molecular weight of 386.21 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10452703
Molecular FormulaC15H9Cl2NO5S
Molecular Weight386.21 g/mol
Exact Mass384.96
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H9Cl2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2
InChIKeyBICFHPJPQCDSDL-UHFFFAOYSA-N
XLogP2.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.95
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-dichlorobenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10452703) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is BICFHPJPQCDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 386.21 g/mol, XLogP of 2.95, 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-dichlorobenzoate is sourced from PubChem (CID 10452703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).