sodium 8-methylnaphthalene-1-sulfonate

C11H9NaO3S — CID 101315117

IUPACsodium 8-methylnaphthalene-1-sulfonate
SMILESCc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+]
InChIInChI=1S/C11H10O3S.Na/c1-8-4-2-5-9-6-3-7-10(11(8)9)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyYLCLYIDKWYXSHD-UHFFFAOYSA-M
MW244.25 g/mol
LogP-0.94
Rot. Bonds1

About sodium 8-methylnaphthalene-1-sulfonate

sodium 8-methylnaphthalene-1-sulfonate (PubChem CID 101315117) has the molecular formula C11H9NaO3S and a molecular weight of 244.25 g/mol. Its IUPAC name is sodium 8-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 8-methylnaphthalene-1-sulfonate
PubChem CID101315117
Molecular FormulaC11H9NaO3S
Molecular Weight244.25 g/mol
Exact Mass244.02
IUPAC Namesodium 8-methylnaphthalene-1-sulfonate
SMILESCc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+]
InChIInChI=1S/C11H10O3S.Na/c1-8-4-2-5-9-6-3-7-10(11(8)9)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyYLCLYIDKWYXSHD-UHFFFAOYSA-M
XLogP-0.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.94
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 8-methylnaphthalene-1-sulfonate?
The IUPAC name of sodium 8-methylnaphthalene-1-sulfonate (CID 101315117) is sodium 8-methylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 8-methylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 8-methylnaphthalene-1-sulfonate is Cc1cccc2cccc(S(=O)(=O)[O-])c12.[Na+].
What is the InChIKey of sodium 8-methylnaphthalene-1-sulfonate?
The InChIKey is YLCLYIDKWYXSHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3S.Na/c1-8-4-2-5-9-6-3-7-10(11(8)9)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 8-methylnaphthalene-1-sulfonate?
sodium 8-methylnaphthalene-1-sulfonate has a molecular weight of 244.25 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 101315117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).