sodium 4-tert-butylphenolate

C10H13NaO — CID 23668059

IUPACsodium 4-tert-butylphenolate
SMILESCC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H14O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7,11H,1-3H3;/q;+1/p-1
InChIKeyQDJPHAPWEUQBKS-UHFFFAOYSA-M
MW172.20 g/mol
LogP-0.94
Rot. Bonds

About sodium 4-tert-butylphenolate

sodium 4-tert-butylphenolate (PubChem CID 23668059) has the molecular formula C10H13NaO and a molecular weight of 172.20 g/mol. Its IUPAC name is sodium 4-tert-butylphenolate.

Molecular Properties

Compound Namesodium 4-tert-butylphenolate
PubChem CID23668059
Molecular FormulaC10H13NaO
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namesodium 4-tert-butylphenolate
SMILESCC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H14O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7,11H,1-3H3;/q;+1/p-1
InChIKeyQDJPHAPWEUQBKS-UHFFFAOYSA-M
XLogP-0.94
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4-tert-butylphenolate?
The IUPAC name of sodium 4-tert-butylphenolate (CID 23668059) is sodium 4-tert-butylphenolate.
What is the SMILES notation for sodium 4-tert-butylphenolate?
The canonical SMILES for sodium 4-tert-butylphenolate is CC(C)(C)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-tert-butylphenolate?
The InChIKey is QDJPHAPWEUQBKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7,11H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-tert-butylphenolate?
sodium 4-tert-butylphenolate has a molecular weight of 172.20 g/mol, XLogP of -0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-tert-butylphenolate is sourced from PubChem (CID 23668059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).