2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid

C18H30O4S — CID 54026851

IUPAC2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(O)c(S(=O)(=O)O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C18H30O4S/c1-16(2,3)11-10-12(19)15(23(20,21)22)14(18(7,8)9)13(11)17(4,5)6/h10,19H,1-9H3,(H,20,21,22)
InChIKeyLCUAETQIKGUVFF-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.53
Rot. Bonds1

About 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid

2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid (PubChem CID 54026851) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid
PubChem CID54026851
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(O)c(S(=O)(=O)O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C18H30O4S/c1-16(2,3)11-10-12(19)15(23(20,21)22)14(18(7,8)9)13(11)17(4,5)6/h10,19H,1-9H3,(H,20,21,22)
InChIKeyLCUAETQIKGUVFF-UHFFFAOYSA-N
XLogP4.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid?
The IUPAC name of 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid (CID 54026851) is 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid?
The canonical SMILES for 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid is CC(C)(C)c1cc(O)c(S(=O)(=O)O)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid?
The InChIKey is LCUAETQIKGUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S/c1-16(2,3)11-10-12(19)15(23(20,21)22)14(18(7,8)9)13(11)17(4,5)6/h10,19H,1-9H3,(H,20,21,22).
What are the key properties of 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid?
2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid has a molecular weight of 342.50 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid is sourced from PubChem (CID 54026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).