3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid

C15H14O11S2 — CID 174815136

IUPAC3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H14O11S2/c1-25-7-3-4-8(10(5-7)27(19,20)21)12(16)9-6-11(28(22,23)24)15(26-2)14(18)13(9)17/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyXEQJKSJRWGKGFN-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.84
Rot. Bonds6

About 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid

3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid (PubChem CID 174815136) has the molecular formula C15H14O11S2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
PubChem CID174815136
Molecular FormulaC15H14O11S2
Molecular Weight434.40 g/mol
Exact Mass434.00
IUPAC Name3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H14O11S2/c1-25-7-3-4-8(10(5-7)27(19,20)21)12(16)9-6-11(28(22,23)24)15(26-2)14(18)13(9)17/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyXEQJKSJRWGKGFN-UHFFFAOYSA-N
XLogP0.84
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride
CID 175337260
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
CID 23023842
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid
CID 11503473
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid?
The IUPAC name of 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid (CID 174815136) is 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid.
What is the SMILES notation for 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid?
The canonical SMILES for 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid is COc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid?
The InChIKey is XEQJKSJRWGKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O11S2/c1-25-7-3-4-8(10(5-7)27(19,20)21)12(16)9-6-11(28(22,23)24)15(26-2)14(18)13(9)17/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid?
3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid has a molecular weight of 434.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid is sourced from PubChem (CID 174815136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).