sodium 4,6-diethylnaphthalene-2-sulfonate

C14H15NaO3S — CID 101324946

IUPACsodium 4,6-diethylnaphthalene-2-sulfonate
SMILESCCc1ccc2cc(S(=O)(=O)[O-])cc(CC)c2c1.[Na+]
InChIInChI=1S/C14H16O3S.Na/c1-3-10-5-6-12-9-13(18(15,16)17)8-11(4-2)14(12)7-10;/h5-9H,3-4H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyJMIPAWIVNFJORX-UHFFFAOYSA-M
MW286.33 g/mol
LogP-0.13
Rot. Bonds3

About sodium 4,6-diethylnaphthalene-2-sulfonate

sodium 4,6-diethylnaphthalene-2-sulfonate (PubChem CID 101324946) has the molecular formula C14H15NaO3S and a molecular weight of 286.33 g/mol. Its IUPAC name is sodium 4,6-diethylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 4,6-diethylnaphthalene-2-sulfonate
PubChem CID101324946
Molecular FormulaC14H15NaO3S
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Namesodium 4,6-diethylnaphthalene-2-sulfonate
SMILESCCc1ccc2cc(S(=O)(=O)[O-])cc(CC)c2c1.[Na+]
InChIInChI=1S/C14H16O3S.Na/c1-3-10-5-6-12-9-13(18(15,16)17)8-11(4-2)14(12)7-10;/h5-9H,3-4H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyJMIPAWIVNFJORX-UHFFFAOYSA-M
XLogP-0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.13
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 6-ethylnaphthalene-2-sulfonate
CID 101315129
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
1,3,7-triethylnaphthalene
CID 71445350
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
potassium 2,7-diethylnaphthalene-1-sulfonate
CID 101322405
potassium 7-ethylnaphthalene-1-sulfonate
CID 101317098
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
2-ethyl-6-methylsulfonylnaphthalene
CID 67478428
2,7-diethylnaphthalene-1-sulfonic acid
CID 101322406
sodium 6,7-dipropylnaphthalene-2-sulfonate
CID 101324973
potassium 4,7-diheptylnaphthalene-2-sulfonate
CID 101324002

Frequently Asked Questions

What is the IUPAC name of sodium 4,6-diethylnaphthalene-2-sulfonate?
The IUPAC name of sodium 4,6-diethylnaphthalene-2-sulfonate (CID 101324946) is sodium 4,6-diethylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 4,6-diethylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 4,6-diethylnaphthalene-2-sulfonate is CCc1ccc2cc(S(=O)(=O)[O-])cc(CC)c2c1.[Na+].
What is the InChIKey of sodium 4,6-diethylnaphthalene-2-sulfonate?
The InChIKey is JMIPAWIVNFJORX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O3S.Na/c1-3-10-5-6-12-9-13(18(15,16)17)8-11(4-2)14(12)7-10;/h5-9H,3-4H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4,6-diethylnaphthalene-2-sulfonate?
sodium 4,6-diethylnaphthalene-2-sulfonate has a molecular weight of 286.33 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-diethylnaphthalene-2-sulfonate is sourced from PubChem (CID 101324946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).