4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid

C11H12FNO4S — CID 116814448

IUPAC4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C11H12FNO4S/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyWJRBEHRZMSIFMC-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.45
Rot. Bonds2

About 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid

4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid (PubChem CID 116814448) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
PubChem CID116814448
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C11H12FNO4S/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyWJRBEHRZMSIFMC-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
CID 116814440
2-(2-fluorophenyl)thiazinane 1,1-dioxide
CID 82081518
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
2-(2-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 71683758
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,4-difluorobenzamide
CID 7584559
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
4-chloro-N-(2,5-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516982
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid (CID 116814448) is 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid is O=C(O)c1ccc(N2CCCCS2(=O)=O)c(F)c1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid?
The InChIKey is WJRBEHRZMSIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid?
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 116814448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).