4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C13H13F2NO6S — CID 166251796

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO6S/c14-13(15)21-10-2-1-8(5-11(10)22-13)6-16-3-4-23(19,20)7-9(16)12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyDVLYEKOTXMKTKR-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.69
Rot. Bonds3

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 166251796) has the molecular formula C13H13F2NO6S and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID166251796
Molecular FormulaC13H13F2NO6S
Molecular Weight349.31 g/mol
Exact Mass349.04
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO6S/c14-13(15)21-10-2-1-8(5-11(10)22-13)6-16-3-4-23(19,20)7-9(16)12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyDVLYEKOTXMKTKR-UHFFFAOYSA-N
XLogP0.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 166251796) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCN1Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is DVLYEKOTXMKTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO6S/c14-13(15)21-10-2-1-8(5-11(10)22-13)6-16-3-4-23(19,20)7-9(16)12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 166251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).