sodium 7-(hydroxymethyl)naphthalene-1-sulfonate

C11H9NaO4S — CID 101204788

IUPACsodium 7-(hydroxymethyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2ccc(CO)cc12.[Na+]
InChIInChI=1S/C11H10O4S.Na/c12-7-8-4-5-9-2-1-3-11(10(9)6-8)16(13,14)15;/h1-6,12H,7H2,(H,13,14,15);/q;+1/p-1
InChIKeyZJTDVGBATXSLQB-UHFFFAOYSA-M
MW260.25 g/mol
LogP-1.76
Rot. Bonds2

About sodium 7-(hydroxymethyl)naphthalene-1-sulfonate

sodium 7-(hydroxymethyl)naphthalene-1-sulfonate (PubChem CID 101204788) has the molecular formula C11H9NaO4S and a molecular weight of 260.25 g/mol. Its IUPAC name is sodium 7-(hydroxymethyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 7-(hydroxymethyl)naphthalene-1-sulfonate
PubChem CID101204788
Molecular FormulaC11H9NaO4S
Molecular Weight260.25 g/mol
Exact Mass260.01
IUPAC Namesodium 7-(hydroxymethyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2ccc(CO)cc12.[Na+]
InChIInChI=1S/C11H10O4S.Na/c12-7-8-4-5-9-2-1-3-11(10(9)6-8)16(13,14)15;/h1-6,12H,7H2,(H,13,14,15);/q;+1/p-1
InChIKeyZJTDVGBATXSLQB-UHFFFAOYSA-M
XLogP-1.76
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 7-(hydroxymethyl)naphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 7-(hydroxymethyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 7-(hydroxymethyl)naphthalene-1-sulfonate (CID 101204788) is sodium 7-(hydroxymethyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 7-(hydroxymethyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 7-(hydroxymethyl)naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2ccc(CO)cc12.[Na+].
What is the InChIKey of sodium 7-(hydroxymethyl)naphthalene-1-sulfonate?
The InChIKey is ZJTDVGBATXSLQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4S.Na/c12-7-8-4-5-9-2-1-3-11(10(9)6-8)16(13,14)15;/h1-6,12H,7H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 7-(hydroxymethyl)naphthalene-1-sulfonate?
sodium 7-(hydroxymethyl)naphthalene-1-sulfonate has a molecular weight of 260.25 g/mol, XLogP of -1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-(hydroxymethyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101204788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).