(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate

C17H9F6NO5S — CID 10434048

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H9F6NO5S/c18-16(19,20)10-5-3-6-11(17(21,22)23)13(10)15(26)29-8-24-14(25)9-4-1-2-7-12(9)30(24,27)28/h1-7H,8H2
InChIKeyXJUPUEHYSYCBKP-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.68
Rot. Bonds3

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate (PubChem CID 10434048) has the molecular formula C17H9F6NO5S and a molecular weight of 453.32 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate
PubChem CID10434048
Molecular FormulaC17H9F6NO5S
Molecular Weight453.32 g/mol
Exact Mass453.01
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H9F6NO5S/c18-16(19,20)10-5-3-6-11(17(21,22)23)13(10)15(26)29-8-24-14(25)9-4-1-2-7-12(9)30(24,27)28/h1-7H,8H2
InChIKeyXJUPUEHYSYCBKP-UHFFFAOYSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.68
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-bis(trifluoromethyl)benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate (CID 10434048) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is XJUPUEHYSYCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO5S/c18-16(19,20)10-5-3-6-11(17(21,22)23)13(10)15(26)29-8-24-14(25)9-4-1-2-7-12(9)30(24,27)28/h1-7H,8H2.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 453.32 g/mol, XLogP of 3.68, 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-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 10434048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).