sodium 4-propylnaphthalene-1-sulfonate

C13H13NaO3S — CID 23722881

IUPACsodium 4-propylnaphthalene-1-sulfonate
SMILESCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-2-5-10-8-9-13(17(14,15)16)12-7-4-3-6-11(10)12;/h3-4,6-9H,2,5H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyJQKCJYCJBPHCPX-UHFFFAOYSA-M
MW272.30 g/mol
LogP-0.30
Rot. Bonds3

About sodium 4-propylnaphthalene-1-sulfonate

sodium 4-propylnaphthalene-1-sulfonate (PubChem CID 23722881) has the molecular formula C13H13NaO3S and a molecular weight of 272.30 g/mol. Its IUPAC name is sodium 4-propylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-propylnaphthalene-1-sulfonate
PubChem CID23722881
Molecular FormulaC13H13NaO3S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namesodium 4-propylnaphthalene-1-sulfonate
SMILESCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C13H14O3S.Na/c1-2-5-10-8-9-13(17(14,15)16)12-7-4-3-6-11(10)12;/h3-4,6-9H,2,5H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyJQKCJYCJBPHCPX-UHFFFAOYSA-M
XLogP-0.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.30
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 4-tridecylnaphthalene-1-sulfonate
CID 101317059
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(4,7-dipropylnaphthalene-1-sulfonate)
CID 101324485
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343

Frequently Asked Questions

What is the IUPAC name of sodium 4-propylnaphthalene-1-sulfonate?
The IUPAC name of sodium 4-propylnaphthalene-1-sulfonate (CID 23722881) is sodium 4-propylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-propylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 4-propylnaphthalene-1-sulfonate is CCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].
What is the InChIKey of sodium 4-propylnaphthalene-1-sulfonate?
The InChIKey is JQKCJYCJBPHCPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3S.Na/c1-2-5-10-8-9-13(17(14,15)16)12-7-4-3-6-11(10)12;/h3-4,6-9H,2,5H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-propylnaphthalene-1-sulfonate?
sodium 4-propylnaphthalene-1-sulfonate has a molecular weight of 272.30 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-propylnaphthalene-1-sulfonate is sourced from PubChem (CID 23722881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).