sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate

C16H11NaO6S2 — CID 23715179

IUPACsodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1.[Na+]
InChIInChI=1S/C16H12O6S2.Na/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;/h1-11H,(H,17,18,19);/q;+1/p-1
InChIKeyGBLPFIPNDGXRGX-UHFFFAOYSA-M
MW386.38 g/mol
LogP-0.48
Rot. Bonds4

About sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate

sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate (PubChem CID 23715179) has the molecular formula C16H11NaO6S2 and a molecular weight of 386.38 g/mol. Its IUPAC name is sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
PubChem CID23715179
Molecular FormulaC16H11NaO6S2
Molecular Weight386.38 g/mol
Exact Mass385.99
IUPAC Namesodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1.[Na+]
InChIInChI=1S/C16H12O6S2.Na/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;/h1-11H,(H,17,18,19);/q;+1/p-1
InChIKeyGBLPFIPNDGXRGX-UHFFFAOYSA-M
XLogP-0.48
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
disodium;naphthalene-1,6-disulfonate
CID 45358177
[1-(4-hydroxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxybenzenesulfonate
CID 22903213
sodium;benzenesulfonate;hydrate
CID 23670746
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
CID 23435173
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;cadmium(2+)
CID 22604243
benzenesulfonate;thorium(4+)
CID 158251260
(2-chlorophenyl) benzenesulfonate
CID 21122233

Frequently Asked Questions

What is the IUPAC name of sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate?
The IUPAC name of sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate (CID 23715179) is sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate?
The canonical SMILES for sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate is O=S(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1.[Na+].
What is the InChIKey of sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate?
The InChIKey is GBLPFIPNDGXRGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O6S2.Na/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;/h1-11H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate?
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate has a molecular weight of 386.38 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate is sourced from PubChem (CID 23715179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).