5,6-di(nonyl)naphthalene-1-sulfonic acid

C28H44O3S — CID 101309956

IUPAC5,6-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)O)cccc2c1CCCCCCCCC
InChIInChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31)
InChIKeyHODDZMYYXCDANM-UHFFFAOYSA-N
MW460.72 g/mol
LogP8.67
Rot. Bonds17

About 5,6-di(nonyl)naphthalene-1-sulfonic acid

5,6-di(nonyl)naphthalene-1-sulfonic acid (PubChem CID 101309956) has the molecular formula C28H44O3S and a molecular weight of 460.72 g/mol. Its IUPAC name is 5,6-di(nonyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5,6-di(nonyl)naphthalene-1-sulfonic acid
PubChem CID101309956
Molecular FormulaC28H44O3S
Molecular Weight460.72 g/mol
Exact Mass460.30
IUPAC Name5,6-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)O)cccc2c1CCCCCCCCC
InChIInChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31)
InChIKeyHODDZMYYXCDANM-UHFFFAOYSA-N
XLogP8.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.72
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
CID 101309955
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352

Frequently Asked Questions

What is the IUPAC name of 5,6-di(nonyl)naphthalene-1-sulfonic acid?
The IUPAC name of 5,6-di(nonyl)naphthalene-1-sulfonic acid (CID 101309956) is 5,6-di(nonyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 5,6-di(nonyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 5,6-di(nonyl)naphthalene-1-sulfonic acid is CCCCCCCCCc1ccc2c(S(=O)(=O)O)cccc2c1CCCCCCCCC.
What is the InChIKey of 5,6-di(nonyl)naphthalene-1-sulfonic acid?
The InChIKey is HODDZMYYXCDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31).
What are the key properties of 5,6-di(nonyl)naphthalene-1-sulfonic acid?
5,6-di(nonyl)naphthalene-1-sulfonic acid has a molecular weight of 460.72 g/mol, XLogP of 8.67, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(nonyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 101309956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).