[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite

C15H14O8S — CID 174840086

IUPAC[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite
SMILESCOc1ccc(C(=O)c2cc(OS(=O)O)c(OC)cc2O)c(O)c1
InChIInChI=1S/C15H14O8S/c1-21-8-3-4-9(11(16)5-8)15(18)10-6-14(23-24(19)20)13(22-2)7-12(10)17/h3-7,16-17H,1-2H3,(H,19,20)
InChIKeyDITHVPKONYUIPV-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.86
Rot. Bonds6

About [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite

[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite (PubChem CID 174840086) has the molecular formula C15H14O8S and a molecular weight of 354.34 g/mol. Its IUPAC name is [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite.

Molecular Properties

Compound Name[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite
PubChem CID174840086
Molecular FormulaC15H14O8S
Molecular Weight354.34 g/mol
Exact Mass354.04
IUPAC Name[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite
SMILESCOc1ccc(C(=O)c2cc(OS(=O)O)c(OC)cc2O)c(O)c1
InChIInChI=1S/C15H14O8S/c1-21-8-3-4-9(11(16)5-8)15(18)10-6-14(23-24(19)20)13(22-2)7-12(10)17/h3-7,16-17H,1-2H3,(H,19,20)
InChIKeyDITHVPKONYUIPV-UHFFFAOYSA-N
XLogP1.86
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
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
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
CID 175499515
CID 175499515
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
CID 172864174
CID 172864174
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
formaldehyde;bis((2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone);bis((2-hydroxy-4-methoxyphenyl)-phenylmethanone)
CID 158936805

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite?
The IUPAC name of [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite (CID 174840086) is [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite.
What is the SMILES notation for [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite?
The canonical SMILES for [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite is COc1ccc(C(=O)c2cc(OS(=O)O)c(OC)cc2O)c(O)c1.
What is the InChIKey of [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite?
The InChIKey is DITHVPKONYUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8S/c1-21-8-3-4-9(11(16)5-8)15(18)10-6-14(23-24(19)20)13(22-2)7-12(10)17/h3-7,16-17H,1-2H3,(H,19,20).
What are the key properties of [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite?
[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite has a molecular weight of 354.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite is sourced from PubChem (CID 174840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).