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

C10H8F3NO4S — CID 109375031

IUPAC(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NS(=O)(=O)C(F)F)c(F)c1
InChIInChI=1S/C10H8F3NO4S/c11-7-5-6(2-4-9(15)16)1-3-8(7)14-19(17,18)10(12)13/h1-5,10,14H,(H,15,16)/b4-2+
InChIKeyQWZAFPRAGYDFEA-DUXPYHPUSA-N
MW295.24 g/mol
LogP1.89
Rot. Bonds5

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

(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 109375031) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
PubChem CID109375031
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NS(=O)(=O)C(F)F)c(F)c1
InChIInChI=1S/C10H8F3NO4S/c11-7-5-6(2-4-9(15)16)1-3-8(7)14-19(17,18)10(12)13/h1-5,10,14H,(H,15,16)/b4-2+
InChIKeyQWZAFPRAGYDFEA-DUXPYHPUSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.89
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-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (CID 109375031) is (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NS(=O)(=O)C(F)F)c(F)c1.
What is the InChIKey of (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is QWZAFPRAGYDFEA-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c11-7-5-6(2-4-9(15)16)1-3-8(7)14-19(17,18)10(12)13/h1-5,10,14H,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).