sodium 2-(2,4-dichlorophenoxy)ethyl sulfate

C8H7Cl2NaO5S — CID 23690431

IUPACsodium 2-(2,4-dichlorophenoxy)ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C8H8Cl2O5S.Na/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13;/h1-2,5H,3-4H2,(H,11,12,13);/q;+1/p-1
InChIKeyKISFEBPWFCGRGN-UHFFFAOYSA-M
MW309.10 g/mol
LogP-1.15
Rot. Bonds5

About sodium 2-(2,4-dichlorophenoxy)ethyl sulfate

sodium 2-(2,4-dichlorophenoxy)ethyl sulfate (PubChem CID 23690431) has the molecular formula C8H7Cl2NaO5S and a molecular weight of 309.10 g/mol. Its IUPAC name is sodium 2-(2,4-dichlorophenoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(2,4-dichlorophenoxy)ethyl sulfate
PubChem CID23690431
Molecular FormulaC8H7Cl2NaO5S
Molecular Weight309.10 g/mol
Exact Mass307.93
IUPAC Namesodium 2-(2,4-dichlorophenoxy)ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C8H8Cl2O5S.Na/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13;/h1-2,5H,3-4H2,(H,11,12,13);/q;+1/p-1
InChIKeyKISFEBPWFCGRGN-UHFFFAOYSA-M
XLogP-1.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.10
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,4-dichlorophenoxy)ethyl sulfate?
The IUPAC name of sodium 2-(2,4-dichlorophenoxy)ethyl sulfate (CID 23690431) is sodium 2-(2,4-dichlorophenoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(2,4-dichlorophenoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(2,4-dichlorophenoxy)ethyl sulfate is O=S(=O)([O-])OCCOc1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 2-(2,4-dichlorophenoxy)ethyl sulfate?
The InChIKey is KISFEBPWFCGRGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Cl2O5S.Na/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13;/h1-2,5H,3-4H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2,4-dichlorophenoxy)ethyl sulfate?
sodium 2-(2,4-dichlorophenoxy)ethyl sulfate has a molecular weight of 309.10 g/mol, XLogP of -1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,4-dichlorophenoxy)ethyl sulfate is sourced from PubChem (CID 23690431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).