2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid

C11H12FNO4S — CID 55101431

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-4-6-18(16,17)7-5-13/h1-3H,4-7H2,(H,14,15)
InChIKeyLSJNNFPTSWVKGC-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.76
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid (PubChem CID 55101431) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid
PubChem CID55101431
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-4-6-18(16,17)7-5-13/h1-3H,4-7H2,(H,14,15)
InChIKeyLSJNNFPTSWVKGC-UHFFFAOYSA-N
XLogP0.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid (CID 55101431) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid?
The InChIKey is LSJNNFPTSWVKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-4-6-18(16,17)7-5-13/h1-3H,4-7H2,(H,14,15).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 55101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).