sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate

C24H15NaO7S — CID 102014859

IUPACsodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
SMILESO=C(Oc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC(=O)c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C24H16O7S.Na/c25-23(16-7-3-1-4-8-16)30-21-14-18-11-12-20(32(27,28)29)13-19(18)15-22(21)31-24(26)17-9-5-2-6-10-17;/h1-15H,(H,27,28,29);/q;+1/p-1
InChIKeyVJXJVXHCTROISL-UHFFFAOYSA-M
MW470.43 g/mol
LogP1.19
Rot. Bonds5

About sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate

sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate (PubChem CID 102014859) has the molecular formula C24H15NaO7S and a molecular weight of 470.43 g/mol. Its IUPAC name is sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
PubChem CID102014859
Molecular FormulaC24H15NaO7S
Molecular Weight470.43 g/mol
Exact Mass470.04
IUPAC Namesodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
SMILESO=C(Oc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC(=O)c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C24H16O7S.Na/c25-23(16-7-3-1-4-8-16)30-21-14-18-11-12-20(32(27,28)29)13-19(18)15-22(21)31-24(26)17-9-5-2-6-10-17;/h1-15H,(H,27,28,29);/q;+1/p-1
InChIKeyVJXJVXHCTROISL-UHFFFAOYSA-M
XLogP1.19
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
disodium bis(2,3-diphenylbenzo[g]quinoxaline-7-sulfonate)
CID 158386780
(2-chloro-5-sulfamoylphenyl) benzoate
CID 174732277
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
2-(naphthalen-2-ylsulfonylamino)ethyl benzoate
CID 174429749
phenyl benzoate;sulfuryl dichloride
CID 162241119
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
3-benzoyloxybenzenesulfonic acid
CID 14014369
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342

Frequently Asked Questions

What is the IUPAC name of sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate (CID 102014859) is sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate is O=C(Oc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC(=O)c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate?
The InChIKey is VJXJVXHCTROISL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16O7S.Na/c25-23(16-7-3-1-4-8-16)30-21-14-18-11-12-20(32(27,28)29)13-19(18)15-22(21)31-24(26)17-9-5-2-6-10-17;/h1-15H,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate?
sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate has a molecular weight of 470.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 102014859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).