sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid

C15H14NaO11S2+ — CID 18798261

IUPACsodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C15H14O11S2.Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyLGTYGZVKKFRJKW-UHFFFAOYSA-N
MW457.39 g/mol
LogP-2.16
Rot. Bonds6

About sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid

sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid (PubChem CID 18798261) has the molecular formula C15H14NaO11S2+ and a molecular weight of 457.39 g/mol. Its IUPAC name is sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
PubChem CID18798261
Molecular FormulaC15H14NaO11S2+
Molecular Weight457.39 g/mol
Exact Mass456.99
IUPAC Namesodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C15H14O11S2.Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyLGTYGZVKKFRJKW-UHFFFAOYSA-N
XLogP-2.16
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
disodium;5-(2,4-dihydroxy-5-sulfonatobenzoyl)-2,4-dihydroxybenzenesulfonate
CID 18936021
4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid
CID 89118207
5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
CID 54046139
sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid
CID 11503473

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid?
The IUPAC name of sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid (CID 18798261) is sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid.
What is the SMILES notation for sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid?
The canonical SMILES for sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid is COc1cc(O)c(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid?
The InChIKey is LGTYGZVKKFRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O11S2.Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1.
What are the key properties of sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid?
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid has a molecular weight of 457.39 g/mol, XLogP of -2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 18798261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).