1,3-dioctylnaphthalene-2-sulfonic acid

C26H40O3S — CID 101319467

IUPAC1,3-dioctylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)O
InChIInChI=1S/C26H40O3S/c1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29)
InChIKeyZEERXYWTHGFMHM-UHFFFAOYSA-N
MW432.67 g/mol
LogP7.89
Rot. Bonds15

About 1,3-dioctylnaphthalene-2-sulfonic acid

1,3-dioctylnaphthalene-2-sulfonic acid (PubChem CID 101319467) has the molecular formula C26H40O3S and a molecular weight of 432.67 g/mol. Its IUPAC name is 1,3-dioctylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1,3-dioctylnaphthalene-2-sulfonic acid
PubChem CID101319467
Molecular FormulaC26H40O3S
Molecular Weight432.67 g/mol
Exact Mass432.27
IUPAC Name1,3-dioctylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)O
InChIInChI=1S/C26H40O3S/c1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29)
InChIKeyZEERXYWTHGFMHM-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-octylnaphthalene-1,2-disulfonic acid
CID 18944571
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
CID 87740772
CID 87740772
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
3-hexadecylanthracene-1,2-disulfonic acid
CID 150360425

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctylnaphthalene-2-sulfonic acid?
The IUPAC name of 1,3-dioctylnaphthalene-2-sulfonic acid (CID 101319467) is 1,3-dioctylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 1,3-dioctylnaphthalene-2-sulfonic acid?
The canonical SMILES for 1,3-dioctylnaphthalene-2-sulfonic acid is CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1S(=O)(=O)O.
What is the InChIKey of 1,3-dioctylnaphthalene-2-sulfonic acid?
The InChIKey is ZEERXYWTHGFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3S/c1-3-5-7-9-11-13-18-23-21-22-17-15-16-19-24(22)25(26(23)30(27,28)29)20-14-12-10-8-6-4-2/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,27,28,29).
What are the key properties of 1,3-dioctylnaphthalene-2-sulfonic acid?
1,3-dioctylnaphthalene-2-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 1,3-dioctylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101319467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).