sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate

C9H4Cl2FNaO2 — CID 76951331

IUPACsodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1c(Cl)ccc(F)c1Cl.[Na+]
InChIInChI=1S/C9H5Cl2FO2.Na/c10-5-1-2-6(12)9(11)8(5)7(14)3-4-13;/h1-4,13H;/q;+1/p-1
InChIKeyLBDBUXARWIWTMT-UHFFFAOYSA-M
MW257.02 g/mol
LogP-0.81
Rot. Bonds2

About sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate

sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate (PubChem CID 76951331) has the molecular formula C9H4Cl2FNaO2 and a molecular weight of 257.02 g/mol. Its IUPAC name is sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
PubChem CID76951331
Molecular FormulaC9H4Cl2FNaO2
Molecular Weight257.02 g/mol
Exact Mass255.95
IUPAC Namesodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1c(Cl)ccc(F)c1Cl.[Na+]
InChIInChI=1S/C9H5Cl2FO2.Na/c10-5-1-2-6(12)9(11)8(5)7(14)3-4-13;/h1-4,13H;/q;+1/p-1
InChIKeyLBDBUXARWIWTMT-UHFFFAOYSA-M
XLogP-0.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.02
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951333
sodium 3-(2,4-dichloro-5-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951522
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 9042282
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
6-chloro-2,3-difluorobenzoyl chloride
CID 50998364
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
CID 164672404
(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
CID 7009355
2-bromo-1,3-dichloro-4-fluorobenzene
CID 19779824
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate (CID 76951331) is sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate is O=C(C=C[O-])c1c(Cl)ccc(F)c1Cl.[Na+].
What is the InChIKey of sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate?
The InChIKey is LBDBUXARWIWTMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5Cl2FO2.Na/c10-5-1-2-6(12)9(11)8(5)7(14)3-4-13;/h1-4,13H;/q;+1/p-1.
What are the key properties of sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate?
sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate has a molecular weight of 257.02 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 76951331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).