2,7-ditert-butylnaphthalene-1-sulfonic acid

C18H24O3S — CID 14761

IUPAC2,7-ditert-butylnaphthalene-1-sulfonic acid
SMILESCC(C)(C)c1ccc2ccc(C(C)(C)C)c(S(=O)(=O)O)c2c1
InChIInChI=1S/C18H24O3S/c1-17(2,3)13-9-7-12-8-10-15(18(4,5)6)16(14(12)11-13)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
InChIKeyZSMZZYQYLWXOTD-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.68
Rot. Bonds1

About 2,7-ditert-butylnaphthalene-1-sulfonic acid

2,7-ditert-butylnaphthalene-1-sulfonic acid (PubChem CID 14761) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 2,7-ditert-butylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,7-ditert-butylnaphthalene-1-sulfonic acid
PubChem CID14761
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name2,7-ditert-butylnaphthalene-1-sulfonic acid
SMILESCC(C)(C)c1ccc2ccc(C(C)(C)C)c(S(=O)(=O)O)c2c1
InChIInChI=1S/C18H24O3S/c1-17(2,3)13-9-7-12-8-10-15(18(4,5)6)16(14(12)11-13)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
InChIKeyZSMZZYQYLWXOTD-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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Related Compounds

2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid
CID 141325858
1,7-ditert-butylnaphthalene
CID 59350345
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
7-hydroxynaphthalene-1,2-disulfonic acid
CID 101310160
2,7-diethylnaphthalene-1-sulfonic acid
CID 101322406
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
7-tert-butyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19606931
4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
CID 130286396
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butylnaphthalene-1-sulfonic acid?
The IUPAC name of 2,7-ditert-butylnaphthalene-1-sulfonic acid (CID 14761) is 2,7-ditert-butylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,7-ditert-butylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2,7-ditert-butylnaphthalene-1-sulfonic acid is CC(C)(C)c1ccc2ccc(C(C)(C)C)c(S(=O)(=O)O)c2c1.
What is the InChIKey of 2,7-ditert-butylnaphthalene-1-sulfonic acid?
The InChIKey is ZSMZZYQYLWXOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-17(2,3)13-9-7-12-8-10-15(18(4,5)6)16(14(12)11-13)22(19,20)21/h7-11H,1-6H3,(H,19,20,21).
What are the key properties of 2,7-ditert-butylnaphthalene-1-sulfonic acid?
2,7-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 2,7-ditert-butylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 14761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).