(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid

C9H6ClFO4S — CID 106435730

IUPAC(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO4S/c10-7-5-6(1-2-8(7)11)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeySXKSXCRKRFZIRK-ONEGZZNKSA-N
MW264.66 g/mol
LogP1.85
Rot. Bonds3

About (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid

(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid (PubChem CID 106435730) has the molecular formula C9H6ClFO4S and a molecular weight of 264.66 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
PubChem CID106435730
Molecular FormulaC9H6ClFO4S
Molecular Weight264.66 g/mol
Exact Mass263.97
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO4S/c10-7-5-6(1-2-8(7)11)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeySXKSXCRKRFZIRK-ONEGZZNKSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 51.85
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-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid
CID 106435658
(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
CID 106435734
(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid
CID 106435641
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 2825843
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
CID 65443416
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
CID 64695885
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid (CID 106435730) is (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid?
The InChIKey is SXKSXCRKRFZIRK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H6ClFO4S/c10-7-5-6(1-2-8(7)11)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid?
(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid has a molecular weight of 264.66 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).