sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate

C23H17NaO7S2 — CID 23668783

IUPACsodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2ccccc2cc1Cc1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C23H18O7S2.Na/c24-19-5-8-21(9-6-19)31(26,27)22-10-7-20(25)13-18(22)12-17-11-15-3-1-2-4-16(15)14-23(17)32(28,29)30;/h1-11,13-14,24-25H,12H2,(H,28,29,30);/q;+1/p-1
InChIKeyHOEKVZNWDQWFTE-UHFFFAOYSA-M
MW492.51 g/mol
LogP0.58
Rot. Bonds5

About sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate

sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate (PubChem CID 23668783) has the molecular formula C23H17NaO7S2 and a molecular weight of 492.51 g/mol. Its IUPAC name is sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate
PubChem CID23668783
Molecular FormulaC23H17NaO7S2
Molecular Weight492.51 g/mol
Exact Mass492.03
IUPAC Namesodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2ccccc2cc1Cc1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C23H18O7S2.Na/c24-19-5-8-21(9-6-19)31(26,27)22-10-7-20(25)13-18(22)12-17-11-15-3-1-2-4-16(15)14-23(17)32(28,29)30;/h1-11,13-14,24-25H,12H2,(H,28,29,30);/q;+1/p-1
InChIKeyHOEKVZNWDQWFTE-UHFFFAOYSA-M
XLogP0.58
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate?
The IUPAC name of sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate (CID 23668783) is sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate.
What is the SMILES notation for sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate?
The canonical SMILES for sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1cc2ccccc2cc1Cc1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate?
The InChIKey is HOEKVZNWDQWFTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18O7S2.Na/c24-19-5-8-21(9-6-19)31(26,27)22-10-7-20(25)13-18(22)12-17-11-15-3-1-2-4-16(15)14-23(17)32(28,29)30;/h1-11,13-14,24-25H,12H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate?
sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate has a molecular weight of 492.51 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[5-hydroxy-2-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonate is sourced from PubChem (CID 23668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).