naphthalene-1-sulfonate

C10H7O3S- — CID 4224596

IUPACnaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2ccccc12
InChIInChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1
InChIKeyPSZYNBSKGUBXEH-UHFFFAOYSA-M
MW207.23 g/mol
LogP1.74
Rot. Bonds1

About naphthalene-1-sulfonate

naphthalene-1-sulfonate (PubChem CID 4224596) has the molecular formula C10H7O3S- and a molecular weight of 207.23 g/mol. Its IUPAC name is naphthalene-1-sulfonate.

Molecular Properties

Compound Namenaphthalene-1-sulfonate
PubChem CID4224596
Molecular FormulaC10H7O3S-
Molecular Weight207.23 g/mol
Exact Mass207.01
IUPAC Namenaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2ccccc12
InChIInChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1
InChIKeyPSZYNBSKGUBXEH-UHFFFAOYSA-M
XLogP1.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.74
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 naphthalene-1-sulfonate?
The IUPAC name of naphthalene-1-sulfonate (CID 4224596) is naphthalene-1-sulfonate.
What is the SMILES notation for naphthalene-1-sulfonate?
The canonical SMILES for naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonate?
The InChIKey is PSZYNBSKGUBXEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1.
What are the key properties of naphthalene-1-sulfonate?
naphthalene-1-sulfonate has a molecular weight of 207.23 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonate is sourced from PubChem (CID 4224596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).