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

C12H14FNO4S — CID 63289197

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14FNO4S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-19(17,18)6-4-14/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyACARFQUXUDJAKK-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.75
Rot. Bonds3

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

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid (PubChem CID 63289197) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid
PubChem CID63289197
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14FNO4S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-19(17,18)6-4-14/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyACARFQUXUDJAKK-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.75
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)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid (CID 63289197) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid?
The InChIKey is ACARFQUXUDJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-19(17,18)6-4-14/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 0.75, 3 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)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63289197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).