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

C11H12FNO4S — CID 60828020

IUPAC5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H12FNO4S/c12-10-2-1-8(7-9(10)11(14)15)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyMIYDZAQFJJEJEP-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.76
Rot. Bonds2

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

5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid (PubChem CID 60828020) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid
PubChem CID60828020
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H12FNO4S/c12-10-2-1-8(7-9(10)11(14)15)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyMIYDZAQFJJEJEP-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 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid?
The IUPAC name of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid (CID 60828020) is 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid is O=C(O)c1cc(N2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid?
The InChIKey is MIYDZAQFJJEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-10-2-1-8(7-9(10)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 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid?
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-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 5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 60828020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).