3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid

C13H14FNO5S — CID 60749898

IUPAC3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO5S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,15,16)(H,17,18)
InChIKeyIAEDPXSOEOWTDB-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.29
Rot. Bonds4

About 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid

3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid (PubChem CID 60749898) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
PubChem CID60749898
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO5S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,15,16)(H,17,18)
InChIKeyIAEDPXSOEOWTDB-UHFFFAOYSA-N
XLogP1.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
N-(2-benzylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408989

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid (CID 60749898) is 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid is O=C(CC1CCS(=O)(=O)C1)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid?
The InChIKey is IAEDPXSOEOWTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid?
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 60749898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).