4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid

C11H12FNO5S2 — CID 102919495

IUPAC4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(F)cc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C11H12FNO5S2/c12-8-1-2-9(11(14)15)10(7-8)20(17,18)13-3-5-19(16)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyUOFOQAKQUOPHQQ-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.28
Rot. Bonds3

About 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid

4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid (PubChem CID 102919495) has the molecular formula C11H12FNO5S2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
PubChem CID102919495
Molecular FormulaC11H12FNO5S2
Molecular Weight321.35 g/mol
Exact Mass321.01
IUPAC Name4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(F)cc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C11H12FNO5S2/c12-8-1-2-9(11(14)15)10(7-8)20(17,18)13-3-5-19(16)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyUOFOQAKQUOPHQQ-UHFFFAOYSA-N
XLogP0.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 102919377
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2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
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4-fluoro-2-methylsulfonylbenzoic acid
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4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
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4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
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4-fluoro-2-isocyanatosulfonylbenzoic acid
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4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid (CID 102919495) is 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid is O=C(O)c1ccc(F)cc1S(=O)(=O)N1CCS(=O)CC1.
What is the InChIKey of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid?
The InChIKey is UOFOQAKQUOPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S2/c12-8-1-2-9(11(14)15)10(7-8)20(17,18)13-3-5-19(16)6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid?
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 102919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).