3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid

C11H12FNO4S — CID 54971236

IUPAC3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-2-18(16,17)13-10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15)
InChIKeyXTLMROMRCZJLEY-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.69
Rot. Bonds5

About 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid

3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 54971236) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
PubChem CID54971236
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-2-18(16,17)13-10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15)
InChIKeyXTLMROMRCZJLEY-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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

(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (CID 54971236) is 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is CCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is XTLMROMRCZJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-2-18(16,17)13-10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 54971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).