sodium 4,5-dibutylnaphthalene-2-sulfonate

C18H23NaO3S — CID 101324985

IUPACsodium 4,5-dibutylnaphthalene-2-sulfonate
SMILESCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCC)c12.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-16-13-17(22(19,20)21)12-15(18(14)16)9-6-4-2;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyNELMEFSLOHLGLB-UHFFFAOYSA-M
MW342.44 g/mol
LogP1.43
Rot. Bonds7

About sodium 4,5-dibutylnaphthalene-2-sulfonate

sodium 4,5-dibutylnaphthalene-2-sulfonate (PubChem CID 101324985) has the molecular formula C18H23NaO3S and a molecular weight of 342.44 g/mol. Its IUPAC name is sodium 4,5-dibutylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 4,5-dibutylnaphthalene-2-sulfonate
PubChem CID101324985
Molecular FormulaC18H23NaO3S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Namesodium 4,5-dibutylnaphthalene-2-sulfonate
SMILESCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCC)c12.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-16-13-17(22(19,20)21)12-15(18(14)16)9-6-4-2;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyNELMEFSLOHLGLB-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

barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)
CID 101319530
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133
sodium 2,8-dibutylnaphthalene-1-sulfonate
CID 101324218
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618

Frequently Asked Questions

What is the IUPAC name of sodium 4,5-dibutylnaphthalene-2-sulfonate?
The IUPAC name of sodium 4,5-dibutylnaphthalene-2-sulfonate (CID 101324985) is sodium 4,5-dibutylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 4,5-dibutylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 4,5-dibutylnaphthalene-2-sulfonate is CCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCC)c12.[Na+].
What is the InChIKey of sodium 4,5-dibutylnaphthalene-2-sulfonate?
The InChIKey is NELMEFSLOHLGLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.Na/c1-3-5-8-14-10-7-11-16-13-17(22(19,20)21)12-15(18(14)16)9-6-4-2;/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4,5-dibutylnaphthalene-2-sulfonate?
sodium 4,5-dibutylnaphthalene-2-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 4,5-dibutylnaphthalene-2-sulfonate is sourced from PubChem (CID 101324985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).