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

C15H9Br2NO5S — CID 10254338

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Br)cccc1Br
InChIInChI=1S/C15H9Br2NO5S/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
InChIKeySGVJGTXRXJTQDN-UHFFFAOYSA-N
MW475.11 g/mol
LogP3.17
Rot. Bonds3

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate (PubChem CID 10254338) has the molecular formula C15H9Br2NO5S and a molecular weight of 475.11 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate
PubChem CID10254338
Molecular FormulaC15H9Br2NO5S
Molecular Weight475.11 g/mol
Exact Mass472.86
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Br)cccc1Br
InChIInChI=1S/C15H9Br2NO5S/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
InChIKeySGVJGTXRXJTQDN-UHFFFAOYSA-N
XLogP3.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 53.17
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-dibromobenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate (CID 10254338) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Br)cccc1Br.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate?
The InChIKey is SGVJGTXRXJTQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NO5S/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-dibromobenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dibromobenzoate has a molecular weight of 475.11 g/mol, XLogP of 3.17, 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-dibromobenzoate is sourced from PubChem (CID 10254338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).