sodium 3-butylnaphthalene-1-sulfonate

C14H15NaO3S — CID 56841915

IUPACsodium 3-butylnaphthalene-1-sulfonate
SMILESCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Na+]
InChIInChI=1S/C14H16O3S.Na/c1-2-3-6-11-9-12-7-4-5-8-13(12)14(10-11)18(15,16)17;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyAGVNDXHAPPQIMH-UHFFFAOYSA-M
MW286.33 g/mol
LogP0.09
Rot. Bonds4

About sodium 3-butylnaphthalene-1-sulfonate

sodium 3-butylnaphthalene-1-sulfonate (PubChem CID 56841915) has the molecular formula C14H15NaO3S and a molecular weight of 286.33 g/mol. Its IUPAC name is sodium 3-butylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-butylnaphthalene-1-sulfonate
PubChem CID56841915
Molecular FormulaC14H15NaO3S
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Namesodium 3-butylnaphthalene-1-sulfonate
SMILESCCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Na+]
InChIInChI=1S/C14H16O3S.Na/c1-2-3-6-11-9-12-7-4-5-8-13(12)14(10-11)18(15,16)17;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyAGVNDXHAPPQIMH-UHFFFAOYSA-M
XLogP0.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.09
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 3-butylnaphthalene-1-sulfonate?
The IUPAC name of sodium 3-butylnaphthalene-1-sulfonate (CID 56841915) is sodium 3-butylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-butylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 3-butylnaphthalene-1-sulfonate is CCCCc1cc(S(=O)(=O)[O-])c2ccccc2c1.[Na+].
What is the InChIKey of sodium 3-butylnaphthalene-1-sulfonate?
The InChIKey is AGVNDXHAPPQIMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O3S.Na/c1-2-3-6-11-9-12-7-4-5-8-13(12)14(10-11)18(15,16)17;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-butylnaphthalene-1-sulfonate?
sodium 3-butylnaphthalene-1-sulfonate has a molecular weight of 286.33 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butylnaphthalene-1-sulfonate is sourced from PubChem (CID 56841915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).