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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Related Compounds

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CID 57138773
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CID 63289697
CID 63289697
CID 143253412
CID 143253412
CID 161834132
CID 161834132
CID 174467521
CID 174467521
CID 174973344
CID 174973344
CID 2777787
CID 2777787
CID 43140852
CID 43140852
CID 43323639
CID 43323639

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).