3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

C12H14FNO4S — CID 102883850

IUPAC3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESCC1CS(=O)(=O)CCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-7-19(17,18)6-5-14(8)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyGYHNCULZCQCEPM-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.15
Rot. Bonds2

About 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 102883850) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID102883850
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESCC1CS(=O)(=O)CCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-7-19(17,18)6-5-14(8)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyGYHNCULZCQCEPM-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (CID 102883850) is 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is CC1CS(=O)(=O)CCN1c1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is GYHNCULZCQCEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-7-19(17,18)6-5-14(8)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 102883850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).