(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid

C9H6F2O4S — CID 106435734

IUPAC(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C9H6F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeyZSVBICUUADFCDX-ONEGZZNKSA-N
MW248.21 g/mol
LogP1.34
Rot. Bonds3

About (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid

(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid (PubChem CID 106435734) has the molecular formula C9H6F2O4S and a molecular weight of 248.21 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
PubChem CID106435734
Molecular FormulaC9H6F2O4S
Molecular Weight248.21 g/mol
Exact Mass248.00
IUPAC Name(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C9H6F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeyZSVBICUUADFCDX-ONEGZZNKSA-N
XLogP1.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-(2,4-difluorophenyl)sulfonylprop-2-enoic acid
CID 106435694
(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
CID 106435730
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
CID 10703736
3-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 16774065
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-amino-2-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 64695884
(2,5-difluorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424666
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
2-(2,5-difluorophenyl)sulfonyl-2-propylpentanoic acid
CID 60987173
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
CID 167809373

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid (CID 106435734) is (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid?
The InChIKey is ZSVBICUUADFCDX-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H6F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+.
What are the key properties of (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid?
(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid has a molecular weight of 248.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).