sodium 2,8-dibutylnaphthalene-1-sulfonate

C18H23NaO3S — CID 101324218

IUPACsodium 2,8-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1ccc2cccc(CCCC)c2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-15-12-13-16(9-6-4-2)18(17(14)15)22(19,20)21;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyFTJVZGPPFDJKOE-UHFFFAOYSA-M
MW342.44 g/mol
LogP1.43
Rot. Bonds7

About sodium 2,8-dibutylnaphthalene-1-sulfonate

sodium 2,8-dibutylnaphthalene-1-sulfonate (PubChem CID 101324218) has the molecular formula C18H23NaO3S and a molecular weight of 342.44 g/mol. Its IUPAC name is sodium 2,8-dibutylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,8-dibutylnaphthalene-1-sulfonate
PubChem CID101324218
Molecular FormulaC18H23NaO3S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Namesodium 2,8-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1ccc2cccc(CCCC)c2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-15-12-13-16(9-6-4-2)18(17(14)15)22(19,20)21;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyFTJVZGPPFDJKOE-UHFFFAOYSA-M
XLogP1.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
sodium 4,5-dibutylnaphthalene-2-sulfonate
CID 101324985
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133

Frequently Asked Questions

What is the IUPAC name of sodium 2,8-dibutylnaphthalene-1-sulfonate?
The IUPAC name of sodium 2,8-dibutylnaphthalene-1-sulfonate (CID 101324218) is sodium 2,8-dibutylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,8-dibutylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 2,8-dibutylnaphthalene-1-sulfonate is CCCCc1ccc2cccc(CCCC)c2c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2,8-dibutylnaphthalene-1-sulfonate?
The InChIKey is FTJVZGPPFDJKOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-15-12-13-16(9-6-4-2)18(17(14)15)22(19,20)21;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2,8-dibutylnaphthalene-1-sulfonate?
sodium 2,8-dibutylnaphthalene-1-sulfonate has a molecular weight of 342.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,8-dibutylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).