3,4-dioctylnaphthalene-1-sulfonic acid

C26H40O3S — CID 101318988

IUPAC3,4-dioctylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCC
InChIInChI=1S/C26H40O3S/c1-3-5-7-9-11-13-17-22-21-26(30(27,28)29)25-20-16-15-19-24(25)23(22)18-14-12-10-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3,(H,27,28,29)
InChIKeyWMGBOENSTCJIPH-UHFFFAOYSA-N
MW432.67 g/mol
LogP7.89
Rot. Bonds15

About 3,4-dioctylnaphthalene-1-sulfonic acid

3,4-dioctylnaphthalene-1-sulfonic acid (PubChem CID 101318988) has the molecular formula C26H40O3S and a molecular weight of 432.67 g/mol. Its IUPAC name is 3,4-dioctylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-dioctylnaphthalene-1-sulfonic acid
PubChem CID101318988
Molecular FormulaC26H40O3S
Molecular Weight432.67 g/mol
Exact Mass432.27
IUPAC Name3,4-dioctylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCC
InChIInChI=1S/C26H40O3S/c1-3-5-7-9-11-13-17-22-21-26(30(27,28)29)25-20-16-15-19-24(25)23(22)18-14-12-10-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3,(H,27,28,29)
InChIKeyWMGBOENSTCJIPH-UHFFFAOYSA-N
XLogP7.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 57.89
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

3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 57050073
4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 140812901
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylnaphthalene-1-sulfonic acid?
The IUPAC name of 3,4-dioctylnaphthalene-1-sulfonic acid (CID 101318988) is 3,4-dioctylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,4-dioctylnaphthalene-1-sulfonic acid?
The canonical SMILES for 3,4-dioctylnaphthalene-1-sulfonic acid is CCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCC.
What is the InChIKey of 3,4-dioctylnaphthalene-1-sulfonic acid?
The InChIKey is WMGBOENSTCJIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3S/c1-3-5-7-9-11-13-17-22-21-26(30(27,28)29)25-20-16-15-19-24(25)23(22)18-14-12-10-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3,(H,27,28,29).
What are the key properties of 3,4-dioctylnaphthalene-1-sulfonic acid?
3,4-dioctylnaphthalene-1-sulfonic acid has a molecular weight of 432.67 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101318988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).