2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid

C15H14O8S — CID 23208531

IUPAC2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)O)c2O)c(O)c1
InChIInChI=1S/C15H14O8S/c1-22-8-3-4-9(11(16)7-8)13(17)10-5-6-12(23-2)15(14(10)18)24(19,20)21/h3-7,16,18H,1-2H3,(H,19,20,21)
InChIKeyVUOGCOGSGYCOLQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.59
Rot. Bonds5

About 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid

2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid (PubChem CID 23208531) has the molecular formula C15H14O8S and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
PubChem CID23208531
Molecular FormulaC15H14O8S
Molecular Weight354.34 g/mol
Exact Mass354.04
IUPAC Name2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)O)c2O)c(O)c1
InChIInChI=1S/C15H14O8S/c1-22-8-3-4-9(11(16)7-8)13(17)10-5-6-12(23-2)15(14(10)18)24(19,20)21/h3-7,16,18H,1-2H3,(H,19,20,21)
InChIKeyVUOGCOGSGYCOLQ-UHFFFAOYSA-N
XLogP1.59
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
CID 21477999
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
(2,4-dihydroxyphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 66596654
3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
CID 57046670
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
1-[2-(2-hydroxy-4-methoxybenzoyl)phenyl]ethanone
CID 96559735
4-fluorosulfonyloxy-1-(4-fluorosulfonyloxy-2-hydroxybenzoyl)-2-hydroxybenzene
CID 170838858
[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite
CID 174840086

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid (CID 23208531) is 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid is COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)O)c2O)c(O)c1.
What is the InChIKey of 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid?
The InChIKey is VUOGCOGSGYCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8S/c1-22-8-3-4-9(11(16)7-8)13(17)10-5-6-12(23-2)15(14(10)18)24(19,20)21/h3-7,16,18H,1-2H3,(H,19,20,21).
What are the key properties of 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid?
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid has a molecular weight of 354.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid is sourced from PubChem (CID 23208531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).