4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid

C14H12O7S — CID 20829569

IUPAC4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2O)cc1S(=O)(=O)O
InChIInChI=1S/C14H12O7S/c1-21-12-7-11(16)9(6-13(12)22(18,19)20)14(17)8-4-2-3-5-10(8)15/h2-7,15-16H,1H3,(H,18,19,20)
InChIKeyPBJRYJIBGCDGNM-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.58
Rot. Bonds4

About 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid

4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid (PubChem CID 20829569) has the molecular formula C14H12O7S and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
PubChem CID20829569
Molecular FormulaC14H12O7S
Molecular Weight324.31 g/mol
Exact Mass324.03
IUPAC Name4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2ccccc2O)cc1S(=O)(=O)O
InChIInChI=1S/C14H12O7S/c1-21-12-7-11(16)9(6-13(12)22(18,19)20)14(17)8-4-2-3-5-10(8)15/h2-7,15-16H,1H3,(H,18,19,20)
InChIKeyPBJRYJIBGCDGNM-UHFFFAOYSA-N
XLogP1.58
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
(5-chloro-2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 162345424
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid?
The IUPAC name of 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid (CID 20829569) is 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid is COc1cc(O)c(C(=O)c2ccccc2O)cc1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid?
The InChIKey is PBJRYJIBGCDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7S/c1-21-12-7-11(16)9(6-13(12)22(18,19)20)14(17)8-4-2-3-5-10(8)15/h2-7,15-16H,1H3,(H,18,19,20).
What are the key properties of 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid?
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid has a molecular weight of 324.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 20829569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).