sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate

C10H8ClNaO3 — CID 23681234

IUPACsodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate
SMILESO=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C10H9ClO3.Na/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;/h1-6,9,12H,(H,13,14);/q;+1/p-1/b6-5+;
InChIKeyFOMSNJCIQOFNOT-IPZCTEOASA-M
MW234.61 g/mol
LogP-2.32
Rot. Bonds3

About sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate

sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate (PubChem CID 23681234) has the molecular formula C10H8ClNaO3 and a molecular weight of 234.61 g/mol. Its IUPAC name is sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate
PubChem CID23681234
Molecular FormulaC10H8ClNaO3
Molecular Weight234.61 g/mol
Exact Mass234.01
IUPAC Namesodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate
SMILESO=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C10H9ClO3.Na/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;/h1-6,9,12H,(H,13,14);/q;+1/p-1/b6-5+;
InChIKeyFOMSNJCIQOFNOT-IPZCTEOASA-M
XLogP-2.32
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 5-2.32
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

4-Chloromandelic acid
CID 10299
4,4'-Dichlorobenzhydrol
CID 7033
4-Chlorobenzhydrol
CID 8401
Benzenemethanol, 4-chloro-alpha-methyl-
CID 18825
Benzenemethanol, 4-chloro-alpha-(1-methylethyl)-
CID 202426
4-Chloro-alpha-(trichloromethyl)benzenemethanol
CID 21417
4-Chloro-alpha-ethylbenzenemethanol
CID 83774
4-Chloro-alpha-cyclopropylbenzenemethanol
CID 86679
1-(4-Chlorophenyl)ethane-1,2-diol
CID 101107
(R)-1-(4-chlorophenyl)-1-propanol
CID 10080818
1-(4-Chlorophenyl)-2,2,2-trifluoroethanol
CID 260399
(2E)-2-(2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
CID 139378574

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate?
The IUPAC name of sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate (CID 23681234) is sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate.
What is the SMILES notation for sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate?
The canonical SMILES for sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate is O=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate?
The InChIKey is FOMSNJCIQOFNOT-IPZCTEOASA-M. The full InChI is InChI=1S/C10H9ClO3.Na/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;/h1-6,9,12H,(H,13,14);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate?
sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate has a molecular weight of 234.61 g/mol, XLogP of -2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate is sourced from PubChem (CID 23681234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).