sodium 3,6-dibutylnaphthalene-1-sulfonate

C18H23NaO3S — CID 23662405

IUPACsodium 3,6-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCC)cc2c1.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21;/h9-13H,3-8H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeySRAWNDFHGTVUNZ-UHFFFAOYSA-M
MW342.44 g/mol
LogP1.43
Rot. Bonds7

About sodium 3,6-dibutylnaphthalene-1-sulfonate

sodium 3,6-dibutylnaphthalene-1-sulfonate (PubChem CID 23662405) has the molecular formula C18H23NaO3S and a molecular weight of 342.44 g/mol. Its IUPAC name is sodium 3,6-dibutylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3,6-dibutylnaphthalene-1-sulfonate
PubChem CID23662405
Molecular FormulaC18H23NaO3S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Namesodium 3,6-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCC)cc2c1.[Na+]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21;/h9-13H,3-8H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeySRAWNDFHGTVUNZ-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

sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764

Frequently Asked Questions

What is the IUPAC name of sodium 3,6-dibutylnaphthalene-1-sulfonate?
The IUPAC name of sodium 3,6-dibutylnaphthalene-1-sulfonate (CID 23662405) is sodium 3,6-dibutylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3,6-dibutylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 3,6-dibutylnaphthalene-1-sulfonate is CCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCC)cc2c1.[Na+].
What is the InChIKey of sodium 3,6-dibutylnaphthalene-1-sulfonate?
The InChIKey is SRAWNDFHGTVUNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S.Na/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21;/h9-13H,3-8H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3,6-dibutylnaphthalene-1-sulfonate?
sodium 3,6-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 3,6-dibutylnaphthalene-1-sulfonate is sourced from PubChem (CID 23662405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).