sodium 8-hexylnaphthalene-1-sulfonate

C16H19NaO3S — CID 101315168

IUPACsodium 8-hexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-2-3-4-5-8-13-9-6-10-14-11-7-12-15(16(13)14)20(17,18)19;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyGRJZOGLQVIRVKO-UHFFFAOYSA-M
MW314.38 g/mol
LogP0.87
Rot. Bonds6

About sodium 8-hexylnaphthalene-1-sulfonate

sodium 8-hexylnaphthalene-1-sulfonate (PubChem CID 101315168) has the molecular formula C16H19NaO3S and a molecular weight of 314.38 g/mol. Its IUPAC name is sodium 8-hexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 8-hexylnaphthalene-1-sulfonate
PubChem CID101315168
Molecular FormulaC16H19NaO3S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Namesodium 8-hexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+]
InChIInChI=1S/C16H20O3S.Na/c1-2-3-4-5-8-13-9-6-10-14-11-7-12-15(16(13)14)20(17,18)19;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyGRJZOGLQVIRVKO-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.87
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 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate
CID 101310314
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium bis(5,8-di(tetradecyl)naphthalene-1-sulfonate)
CID 101324713
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702

Frequently Asked Questions

What is the IUPAC name of sodium 8-hexylnaphthalene-1-sulfonate?
The IUPAC name of sodium 8-hexylnaphthalene-1-sulfonate (CID 101315168) is sodium 8-hexylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 8-hexylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 8-hexylnaphthalene-1-sulfonate is CCCCCCc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+].
What is the InChIKey of sodium 8-hexylnaphthalene-1-sulfonate?
The InChIKey is GRJZOGLQVIRVKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S.Na/c1-2-3-4-5-8-13-9-6-10-14-11-7-12-15(16(13)14)20(17,18)19;/h6-7,9-12H,2-5,8H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 8-hexylnaphthalene-1-sulfonate?
sodium 8-hexylnaphthalene-1-sulfonate has a molecular weight of 314.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hexylnaphthalene-1-sulfonate is sourced from PubChem (CID 101315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).