3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid

C11H12FNO4S — CID 54971288

IUPAC3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C11H12FNO4S/c1-18(16,17)13-7-9-6-8(2-4-10(9)12)3-5-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)
InChIKeyBUZYWISYZQAZCJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.97
Rot. Bonds5

About 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid

3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid (PubChem CID 54971288) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid
PubChem CID54971288
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C11H12FNO4S/c1-18(16,17)13-7-9-6-8(2-4-10(9)12)3-5-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)
InChIKeyBUZYWISYZQAZCJ-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 28514114
3-[(4-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 28514116
2-[(4-Fluorophenyl)methylsulfamoyl]acetic acid
CID 28773688
2-[(2-Fluorophenyl)methylsulfamoyl]acetic acid
CID 28773734
2-[[3-(Trifluoromethyl)phenyl]methylsulfamoyl]acetic acid
CID 28774104
2-[(3-Fluorophenyl)methylsulfamoyl]acetic acid
CID 28970516
3-[(3-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 28970520
3-[[3-(Trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 29037041
2-[1-[3-(Trifluoromethyl)phenyl]ethylsulfamoyl]acetic acid
CID 43714273
2-[(3-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947272
2-[(4-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947691
2-[(2-Fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947740

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid (CID 54971288) is 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid is CS(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid?
The InChIKey is BUZYWISYZQAZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-18(16,17)13-7-9-6-8(2-4-10(9)12)3-5-11(14)15/h2-6,13H,7H2,1H3,(H,14,15).
What are the key properties of 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid?
3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid has a molecular weight of 273.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).