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

C11H12FNO4S — CID 43342217

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyOJKYAMJYWWIXOX-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.76
Rot. Bonds2

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid (PubChem CID 43342217) 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)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid
PubChem CID43342217
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FNO4S/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyOJKYAMJYWWIXOX-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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Related Compounds

5-(Piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
CID 2565885
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
2-(4-Methylpiperazin-1-yl)benzoic acid
CID 1120459
3-(1,1-Dioxido-1,2-thiazinan-2-yl)benzoic acid
CID 645890
2-(N-methylmethanesulfonamido)benzoic acid
CID 655752
2-(Piperidin-1-yl)benzoic acid
CID 737325
2-(2-Oxo-1-piperidinyl)benzoic acid
CID 11665705
N-Ethyl-N-(P-toluenesulfonyl)anthranilic acid
CID 332779
4-(1,1-Dioxidothiomorpholino)benzoic acid
CID 2763817
Methyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzenecarboxylate
CID 3525680
5-(Dimethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid
CID 2531882
2-[Benzyl(methylsulfonyl)amino]benzoic acid
CID 786773

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid (CID 43342217) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid?
The InChIKey is OJKYAMJYWWIXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-8-1-2-9(11(14)15)10(7-8)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)-4-fluorobenzoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-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)-4-fluorobenzoic acid is sourced from PubChem (CID 43342217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).