sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate

C10H11NaO3S — CID 23684578

IUPACsodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate
SMILESO=S(=O)([O-])C1CCCc2ccccc21.[Na+]
InChIInChI=1S/C10H12O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-2,4,6,10H,3,5,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyIYNDBHDAIOZDQC-UHFFFAOYSA-M
MW234.25 g/mol
LogP-1.39
Rot. Bonds1

About sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate

sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate (PubChem CID 23684578) has the molecular formula C10H11NaO3S and a molecular weight of 234.25 g/mol. Its IUPAC name is sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate
PubChem CID23684578
Molecular FormulaC10H11NaO3S
Molecular Weight234.25 g/mol
Exact Mass234.03
IUPAC Namesodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate
SMILESO=S(=O)([O-])C1CCCc2ccccc21.[Na+]
InChIInChI=1S/C10H12O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-2,4,6,10H,3,5,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyIYNDBHDAIOZDQC-UHFFFAOYSA-M
XLogP-1.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.39
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 1,2,3,4-tetrahydronaphthalene-1-sulfonate?
The IUPAC name of sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate (CID 23684578) is sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate.
What is the SMILES notation for sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate?
The canonical SMILES for sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate is O=S(=O)([O-])C1CCCc2ccccc21.[Na+].
What is the InChIKey of sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate?
The InChIKey is IYNDBHDAIOZDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-2,4,6,10H,3,5,7H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate?
sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate has a molecular weight of 234.25 g/mol, XLogP of -1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2,3,4-tetrahydronaphthalene-1-sulfonate is sourced from PubChem (CID 23684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).