4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid

C13H16FNO4S — CID 106700058

IUPAC4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC2CCCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H16FNO4S/c14-12-6-9(3-4-11(12)13(16)17)7-15-10-2-1-5-20(18,19)8-10/h3-4,6,10,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyJYKFKPMHCWHNFI-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.19
Rot. Bonds4

About 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid

4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 106700058) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
PubChem CID106700058
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC2CCCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H16FNO4S/c14-12-6-9(3-4-11(12)13(16)17)7-15-10-2-1-5-20(18,19)8-10/h3-4,6,10,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyJYKFKPMHCWHNFI-UHFFFAOYSA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
CID 106699931
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid (CID 106700058) is 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNC2CCCS(=O)(=O)C2)cc1F.
What is the InChIKey of 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is JYKFKPMHCWHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-12-6-9(3-4-11(12)13(16)17)7-15-10-2-1-5-20(18,19)8-10/h3-4,6,10,15H,1-2,5,7-8H2,(H,16,17).
What are the key properties of 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid?
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106700058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).