4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid

C10H12FNO4S — CID 57039326

IUPAC4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid
SMILESCC(NS(C)(=O)=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H12FNO4S/c1-6(12-17(2,15)16)9-5-7(11)3-4-8(9)10(13)14/h3-6,12H,1-2H3,(H,13,14)
InChIKeyWEPSAUPFNHEASS-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.13
Rot. Bonds4

About 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid

4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid (PubChem CID 57039326) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid
PubChem CID57039326
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid
SMILESCC(NS(C)(=O)=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H12FNO4S/c1-6(12-17(2,15)16)9-5-7(11)3-4-8(9)10(13)14/h3-6,12H,1-2H3,(H,13,14)
InChIKeyWEPSAUPFNHEASS-UHFFFAOYSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid (CID 57039326) is 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid is CC(NS(C)(=O)=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid?
The InChIKey is WEPSAUPFNHEASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-6(12-17(2,15)16)9-5-7(11)3-4-8(9)10(13)14/h3-6,12H,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid?
4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(methanesulfonamido)ethyl]benzoic acid is sourced from PubChem (CID 57039326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).