4,8-dipentylnaphthalene-1-sulfonic acid

C20H28O3S — CID 101322532

IUPAC4,8-dipentylnaphthalene-1-sulfonic acid
SMILESCCCCCc1ccc(S(=O)(=O)O)c2c(CCCCC)cccc12
InChIInChI=1S/C20H28O3S/c1-3-5-7-10-16-14-15-19(24(21,22)23)20-17(11-8-6-4-2)12-9-13-18(16)20/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23)
InChIKeyREKAOWFYFNHMMA-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.55
Rot. Bonds9

About 4,8-dipentylnaphthalene-1-sulfonic acid

4,8-dipentylnaphthalene-1-sulfonic acid (PubChem CID 101322532) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4,8-dipentylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4,8-dipentylnaphthalene-1-sulfonic acid
PubChem CID101322532
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name4,8-dipentylnaphthalene-1-sulfonic acid
SMILESCCCCCc1ccc(S(=O)(=O)O)c2c(CCCCC)cccc12
InChIInChI=1S/C20H28O3S/c1-3-5-7-10-16-14-15-19(24(21,22)23)20-17(11-8-6-4-2)12-9-13-18(16)20/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23)
InChIKeyREKAOWFYFNHMMA-UHFFFAOYSA-N
XLogP5.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.55
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

5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
4,5-dibutylnaphthalene-1-sulfonic acid
CID 54390432
8-methoxy-4-tetradecylnaphthalene-1-sulfonic acid
CID 101310381
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
5,8-di(nonyl)naphthalene-1,2-disulfonic acid
CID 57207242
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
4-ethyl-1,5-dipentylnaphthalene
CID 90697444
calcium bis(5,8-dipentylnaphthalene-1-sulfonate)
CID 101324530
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
1-pentylnaphthalene;sulfuric acid
CID 172842201
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397

Frequently Asked Questions

What is the IUPAC name of 4,8-dipentylnaphthalene-1-sulfonic acid?
The IUPAC name of 4,8-dipentylnaphthalene-1-sulfonic acid (CID 101322532) is 4,8-dipentylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 4,8-dipentylnaphthalene-1-sulfonic acid?
The canonical SMILES for 4,8-dipentylnaphthalene-1-sulfonic acid is CCCCCc1ccc(S(=O)(=O)O)c2c(CCCCC)cccc12.
What is the InChIKey of 4,8-dipentylnaphthalene-1-sulfonic acid?
The InChIKey is REKAOWFYFNHMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-3-5-7-10-16-14-15-19(24(21,22)23)20-17(11-8-6-4-2)12-9-13-18(16)20/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 4,8-dipentylnaphthalene-1-sulfonic acid?
4,8-dipentylnaphthalene-1-sulfonic acid has a molecular weight of 348.51 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dipentylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101322532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).