sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate

C16H25NaO5S — CID 23673702

IUPACsodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1
InChIKeyPQSPZTWMLBELMD-UHFFFAOYSA-M
MW352.43 g/mol
LogP0.26
Rot. Bonds7

About sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate

sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate (PubChem CID 23673702) has the molecular formula C16H25NaO5S and a molecular weight of 352.43 g/mol. Its IUPAC name is sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate
PubChem CID23673702
Molecular FormulaC16H25NaO5S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Namesodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1
InChIKeyPQSPZTWMLBELMD-UHFFFAOYSA-M
XLogP0.26
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.26
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-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate?
The IUPAC name of sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate (CID 23673702) is sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate is CC(C)(C)CC(C)(C)c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate?
The InChIKey is PQSPZTWMLBELMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate?
sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate has a molecular weight of 352.43 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl sulfate is sourced from PubChem (CID 23673702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).