sodium 4-chloronaphthalene-1-sulfonate

C10H6ClNaO3S — CID 23667684

IUPACsodium 4-chloronaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)c2ccccc12.[Na+]
InChIInChI=1S/C10H7ClO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,(H,12,13,14);/q;+1/p-1
InChIKeyBCLXMJWLKHBKPZ-UHFFFAOYSA-M
MW264.67 g/mol
LogP-0.60
Rot. Bonds1

About sodium 4-chloronaphthalene-1-sulfonate

sodium 4-chloronaphthalene-1-sulfonate (PubChem CID 23667684) has the molecular formula C10H6ClNaO3S and a molecular weight of 264.67 g/mol. Its IUPAC name is sodium 4-chloronaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-chloronaphthalene-1-sulfonate
PubChem CID23667684
Molecular FormulaC10H6ClNaO3S
Molecular Weight264.67 g/mol
Exact Mass263.96
IUPAC Namesodium 4-chloronaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)c2ccccc12.[Na+]
InChIInChI=1S/C10H7ClO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,(H,12,13,14);/q;+1/p-1
InChIKeyBCLXMJWLKHBKPZ-UHFFFAOYSA-M
XLogP-0.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 5-0.60
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 4-chloronaphthalene-1-sulfonate?
The IUPAC name of sodium 4-chloronaphthalene-1-sulfonate (CID 23667684) is sodium 4-chloronaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-chloronaphthalene-1-sulfonate?
The canonical SMILES for sodium 4-chloronaphthalene-1-sulfonate is O=S(=O)([O-])c1ccc(Cl)c2ccccc12.[Na+].
What is the InChIKey of sodium 4-chloronaphthalene-1-sulfonate?
The InChIKey is BCLXMJWLKHBKPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7ClO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-chloronaphthalene-1-sulfonate?
sodium 4-chloronaphthalene-1-sulfonate has a molecular weight of 264.67 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloronaphthalene-1-sulfonate is sourced from PubChem (CID 23667684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).