sodium 6-ethylnaphthalene-2-sulfonate

C12H11NaO3S — CID 101315129

IUPACsodium 6-ethylnaphthalene-2-sulfonate
SMILESCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C12H12O3S.Na/c1-2-9-3-4-11-8-12(16(13,14)15)6-5-10(11)7-9;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyTXTPHAPQDQUYOT-UHFFFAOYSA-M
MW258.27 g/mol
LogP-0.69
Rot. Bonds2

About sodium 6-ethylnaphthalene-2-sulfonate

sodium 6-ethylnaphthalene-2-sulfonate (PubChem CID 101315129) has the molecular formula C12H11NaO3S and a molecular weight of 258.27 g/mol. Its IUPAC name is sodium 6-ethylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-ethylnaphthalene-2-sulfonate
PubChem CID101315129
Molecular FormulaC12H11NaO3S
Molecular Weight258.27 g/mol
Exact Mass258.03
IUPAC Namesodium 6-ethylnaphthalene-2-sulfonate
SMILESCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C12H12O3S.Na/c1-2-9-3-4-11-8-12(16(13,14)15)6-5-10(11)7-9;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyTXTPHAPQDQUYOT-UHFFFAOYSA-M
XLogP-0.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.69
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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Frequently Asked Questions

What is the IUPAC name of sodium 6-ethylnaphthalene-2-sulfonate?
The IUPAC name of sodium 6-ethylnaphthalene-2-sulfonate (CID 101315129) is sodium 6-ethylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-ethylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-ethylnaphthalene-2-sulfonate is CCc1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Na+].
What is the InChIKey of sodium 6-ethylnaphthalene-2-sulfonate?
The InChIKey is TXTPHAPQDQUYOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S.Na/c1-2-9-3-4-11-8-12(16(13,14)15)6-5-10(11)7-9;/h3-8H,2H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 6-ethylnaphthalene-2-sulfonate?
sodium 6-ethylnaphthalene-2-sulfonate has a molecular weight of 258.27 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-ethylnaphthalene-2-sulfonate is sourced from PubChem (CID 101315129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).