2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid

C11H12FNO4S — CID 43342218

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyMRNJELNJJZDYSZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.76
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid (PubChem CID 43342218) 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)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid
PubChem CID43342218
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyMRNJELNJJZDYSZ-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)-5-fluorobenzoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid (CID 43342218) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid?
The InChIKey is MRNJELNJJZDYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-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)-5-fluorobenzoic acid is sourced from PubChem (CID 43342218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).