5,8-ditert-butylnaphthalene-1-sulfonic acid

C18H24O3S — CID 58734574

IUPAC5,8-ditert-butylnaphthalene-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C18H24O3S/c1-17(2,3)13-10-11-14(18(4,5)6)16-12(13)8-7-9-15(16)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
InChIKeyMYDBSAVKEGFDEW-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.68
Rot. Bonds1

About 5,8-ditert-butylnaphthalene-1-sulfonic acid

5,8-ditert-butylnaphthalene-1-sulfonic acid (PubChem CID 58734574) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 5,8-ditert-butylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5,8-ditert-butylnaphthalene-1-sulfonic acid
PubChem CID58734574
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name5,8-ditert-butylnaphthalene-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C18H24O3S/c1-17(2,3)13-10-11-14(18(4,5)6)16-12(13)8-7-9-15(16)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
InChIKeyMYDBSAVKEGFDEW-UHFFFAOYSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,8-ditert-butylnaphthalene-1-sulfonic acid?
The IUPAC name of 5,8-ditert-butylnaphthalene-1-sulfonic acid (CID 58734574) is 5,8-ditert-butylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 5,8-ditert-butylnaphthalene-1-sulfonic acid?
The canonical SMILES for 5,8-ditert-butylnaphthalene-1-sulfonic acid is CC(C)(C)c1ccc(C(C)(C)C)c2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5,8-ditert-butylnaphthalene-1-sulfonic acid?
The InChIKey is MYDBSAVKEGFDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-17(2,3)13-10-11-14(18(4,5)6)16-12(13)8-7-9-15(16)22(19,20)21/h7-11H,1-6H3,(H,19,20,21).
What are the key properties of 5,8-ditert-butylnaphthalene-1-sulfonic acid?
5,8-ditert-butylnaphthalene-1-sulfonic acid has a molecular weight of 320.45 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-ditert-butylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 58734574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).