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

C9H6Cl2O4S — CID 106435658

IUPAC(E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeyOMXMBCWBQMMQRM-ONEGZZNKSA-N
MW281.12 g/mol
LogP2.37
Rot. Bonds3

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

(E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid (PubChem CID 106435658) has the molecular formula C9H6Cl2O4S and a molecular weight of 281.12 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid
PubChem CID106435658
Molecular FormulaC9H6Cl2O4S
Molecular Weight281.12 g/mol
Exact Mass279.94
IUPAC Name(E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-5H,(H,12,13)/b4-3+
InChIKeyOMXMBCWBQMMQRM-ONEGZZNKSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 52.37
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-chlorophenyl)sulfonylprop-2-enoic acid
CID 106435641
(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
CID 106435730
(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
CID 106435734
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
2-(2,5-dichlorophenyl)sulfonylacetamide
CID 13344609
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
N'-(2,5-dichlorophenyl)sulfonylacetohydrazide
CID 8500705

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid (CID 106435658) is (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid?
The InChIKey is OMXMBCWBQMMQRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H6Cl2O4S/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-dichlorophenyl)sulfonylprop-2-enoic acid?
(E)-3-(2,5-dichlorophenyl)sulfonylprop-2-enoic acid has a molecular weight of 281.12 g/mol, XLogP of 2.37, 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-dichlorophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).