2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid

C12H10FNO5S — CID 43140855

IUPAC2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
SMILESC#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H10FNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17)
InChIKeyVYJVITCESBFVNZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.05
Rot. Bonds5

About 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid

2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid (PubChem CID 43140855) has the molecular formula C12H10FNO5S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
PubChem CID43140855
Molecular FormulaC12H10FNO5S
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
SMILESC#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H10FNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17)
InChIKeyVYJVITCESBFVNZ-UHFFFAOYSA-N
XLogP0.05
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid (CID 43140855) is 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid is C#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is VYJVITCESBFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 299.28 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43140855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).