sodium 5,6-dioctylnaphthalene-2-sulfonate

C26H39NaO3S — CID 101325072

IUPACsodium 5,6-dioctylnaphthalene-2-sulfonate
SMILESCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCC.[Na+]
InChIInChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-21-24(30(27,28)29)19-20-26(23)25(22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyZMILMFQLRVGMLQ-UHFFFAOYSA-M
MW454.65 g/mol
LogP4.55
Rot. Bonds15

About sodium 5,6-dioctylnaphthalene-2-sulfonate

sodium 5,6-dioctylnaphthalene-2-sulfonate (PubChem CID 101325072) has the molecular formula C26H39NaO3S and a molecular weight of 454.65 g/mol. Its IUPAC name is sodium 5,6-dioctylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5,6-dioctylnaphthalene-2-sulfonate
PubChem CID101325072
Molecular FormulaC26H39NaO3S
Molecular Weight454.65 g/mol
Exact Mass454.25
IUPAC Namesodium 5,6-dioctylnaphthalene-2-sulfonate
SMILESCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCC.[Na+]
InChIInChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-21-24(30(27,28)29)19-20-26(23)25(22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyZMILMFQLRVGMLQ-UHFFFAOYSA-M
XLogP4.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
CID 101310112
CID 101310112
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624

Frequently Asked Questions

What is the IUPAC name of sodium 5,6-dioctylnaphthalene-2-sulfonate?
The IUPAC name of sodium 5,6-dioctylnaphthalene-2-sulfonate (CID 101325072) is sodium 5,6-dioctylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5,6-dioctylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 5,6-dioctylnaphthalene-2-sulfonate is CCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCC.[Na+].
What is the InChIKey of sodium 5,6-dioctylnaphthalene-2-sulfonate?
The InChIKey is ZMILMFQLRVGMLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-21-24(30(27,28)29)19-20-26(23)25(22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 5,6-dioctylnaphthalene-2-sulfonate?
sodium 5,6-dioctylnaphthalene-2-sulfonate has a molecular weight of 454.65 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,6-dioctylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).