2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid

C11H11F2NO4S — CID 116814440

IUPAC2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-3-1-2-4-19(14,17)18/h5-6H,1-4H2,(H,15,16)
InChIKeyUWNFHFMUKKTSER-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.59
Rot. Bonds2

About 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid

2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid (PubChem CID 116814440) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
PubChem CID116814440
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-3-1-2-4-19(14,17)18/h5-6H,1-4H2,(H,15,16)
InChIKeyUWNFHFMUKKTSER-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid (CID 116814440) is 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid?
The InChIKey is UWNFHFMUKKTSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-3-1-2-4-19(14,17)18/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid?
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 116814440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).