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

C10H13NaO5S — CID 22892677

IUPACsodium 2-(2,4-dimethylphenoxy)ethyl sulfate
SMILESCc1ccc(OCCOS(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C10H14O5S.Na/c1-8-3-4-10(9(2)7-8)14-5-6-15-16(11,12)13;/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAQPGTIKMAIWTAE-UHFFFAOYSA-M
MW268.27 g/mol
LogP-1.84
Rot. Bonds5

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

sodium 2-(2,4-dimethylphenoxy)ethyl sulfate (PubChem CID 22892677) has the molecular formula C10H13NaO5S and a molecular weight of 268.27 g/mol. Its IUPAC name is sodium 2-(2,4-dimethylphenoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(2,4-dimethylphenoxy)ethyl sulfate
PubChem CID22892677
Molecular FormulaC10H13NaO5S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Namesodium 2-(2,4-dimethylphenoxy)ethyl sulfate
SMILESCc1ccc(OCCOS(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C10H14O5S.Na/c1-8-3-4-10(9(2)7-8)14-5-6-15-16(11,12)13;/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAQPGTIKMAIWTAE-UHFFFAOYSA-M
XLogP-1.84
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.84
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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Related Compounds

sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
1-(2-ethoxyethoxy)-2,4-dimethylbenzene
CID 60644510
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
CID 20661102
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2-[2-(2,4-dimethylphenoxy)ethoxy]ethanamine
CID 28749670
4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 113100923
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-(fluoromethoxy)-2,4-dimethylbenzene
CID 58637499

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,4-dimethylphenoxy)ethyl sulfate?
The IUPAC name of sodium 2-(2,4-dimethylphenoxy)ethyl sulfate (CID 22892677) is sodium 2-(2,4-dimethylphenoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(2,4-dimethylphenoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(2,4-dimethylphenoxy)ethyl sulfate is Cc1ccc(OCCOS(=O)(=O)[O-])c(C)c1.[Na+].
What is the InChIKey of sodium 2-(2,4-dimethylphenoxy)ethyl sulfate?
The InChIKey is AQPGTIKMAIWTAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O5S.Na/c1-8-3-4-10(9(2)7-8)14-5-6-15-16(11,12)13;/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2,4-dimethylphenoxy)ethyl sulfate?
sodium 2-(2,4-dimethylphenoxy)ethyl sulfate has a molecular weight of 268.27 g/mol, XLogP of -1.84, 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-dimethylphenoxy)ethyl sulfate is sourced from PubChem (CID 22892677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).