4,5-dibutylnaphthalene-1-sulfonic acid

C18H24O3S — CID 54390432

IUPAC4,5-dibutylnaphthalene-1-sulfonic acid
SMILESCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCC)c12
InChIInChI=1S/C18H24O3S/c1-3-5-8-14-10-7-11-16-17(22(19,20)21)13-12-15(18(14)16)9-6-4-2/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVGFYZIPWUZZFBO-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.77
Rot. Bonds7

About 4,5-dibutylnaphthalene-1-sulfonic acid

4,5-dibutylnaphthalene-1-sulfonic acid (PubChem CID 54390432) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 4,5-dibutylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4,5-dibutylnaphthalene-1-sulfonic acid
PubChem CID54390432
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name4,5-dibutylnaphthalene-1-sulfonic acid
SMILESCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCC)c12
InChIInChI=1S/C18H24O3S/c1-3-5-8-14-10-7-11-16-17(22(19,20)21)13-12-15(18(14)16)9-6-4-2/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVGFYZIPWUZZFBO-UHFFFAOYSA-N
XLogP4.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.77
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

4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
5,8-di(nonyl)naphthalene-1,2-disulfonic acid
CID 57207242
8-methoxy-4-tetradecylnaphthalene-1-sulfonic acid
CID 101310381
calcium bis(5,8-dibutylnaphthalene-1-sulfonate)
CID 101324509

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutylnaphthalene-1-sulfonic acid?
The IUPAC name of 4,5-dibutylnaphthalene-1-sulfonic acid (CID 54390432) is 4,5-dibutylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 4,5-dibutylnaphthalene-1-sulfonic acid?
The canonical SMILES for 4,5-dibutylnaphthalene-1-sulfonic acid is CCCCc1cccc2c(S(=O)(=O)O)ccc(CCCC)c12.
What is the InChIKey of 4,5-dibutylnaphthalene-1-sulfonic acid?
The InChIKey is VGFYZIPWUZZFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-5-8-14-10-7-11-16-17(22(19,20)21)13-12-15(18(14)16)9-6-4-2/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 4,5-dibutylnaphthalene-1-sulfonic acid?
4,5-dibutylnaphthalene-1-sulfonic acid has a molecular weight of 320.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 54390432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).