3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid

C17H28O5S — CID 122552483

IUPAC3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
SMILESCC(C)(C)c1cc(OCCCS(=O)(=O)O)c(C(C)(C)C)cc1O
InChIInChI=1S/C17H28O5S/c1-16(2,3)12-11-15(22-8-7-9-23(19,20)21)13(10-14(12)18)17(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,19,20,21)
InChIKeyAYEOBBDGCQVDEE-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.64
Rot. Bonds5

About 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid

3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid (PubChem CID 122552483) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
PubChem CID122552483
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
SMILESCC(C)(C)c1cc(OCCCS(=O)(=O)O)c(C(C)(C)C)cc1O
InChIInChI=1S/C17H28O5S/c1-16(2,3)12-11-15(22-8-7-9-23(19,20)21)13(10-14(12)18)17(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,19,20,21)
InChIKeyAYEOBBDGCQVDEE-UHFFFAOYSA-N
XLogP3.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid (CID 122552483) is 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid is CC(C)(C)c1cc(OCCCS(=O)(=O)O)c(C(C)(C)C)cc1O.
What is the InChIKey of 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid?
The InChIKey is AYEOBBDGCQVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5S/c1-16(2,3)12-11-15(22-8-7-9-23(19,20)21)13(10-14(12)18)17(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,19,20,21).
What are the key properties of 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid?
3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid has a molecular weight of 344.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 122552483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).