sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid

C13H10Cl2NaO8S2+ — CID 54600764

IUPACsodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O.[Na+]
InChIInChI=1S/C13H10Cl2O8S2.Na/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23;/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23);/q;+1
InChIKeyRLNYKMYKYDDJOY-UHFFFAOYSA-N
MW452.25 g/mol
LogP-0.51
Rot. Bonds4

About sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid

sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid (PubChem CID 54600764) has the molecular formula C13H10Cl2NaO8S2+ and a molecular weight of 452.25 g/mol. Its IUPAC name is sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid
PubChem CID54600764
Molecular FormulaC13H10Cl2NaO8S2+
Molecular Weight452.25 g/mol
Exact Mass450.91
IUPAC Namesodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O.[Na+]
InChIInChI=1S/C13H10Cl2O8S2.Na/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23;/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23);/q;+1
InChIKeyRLNYKMYKYDDJOY-UHFFFAOYSA-N
XLogP-0.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid (CID 54600764) is sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O.[Na+].
What is the InChIKey of sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid?
The InChIKey is RLNYKMYKYDDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O8S2.Na/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23;/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23);/q;+1.
What are the key properties of sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid?
sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid has a molecular weight of 452.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 54600764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).