sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride

C15H15NaO8S — CID 175337260

IUPACsodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)cc1.[H-].[Na+]
InChIInChI=1S/C15H14O8S.Na.H/c1-22-9-5-3-8(4-6-9)12(16)10-7-11(24(19,20)21)15(23-2)14(18)13(10)17;;/h3-7,17-18H,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyUBQYKXZUOGPJGA-UHFFFAOYSA-N
MW378.33 g/mol
LogP-1.29
Rot. Bonds5

About sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride

sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride (PubChem CID 175337260) has the molecular formula C15H15NaO8S and a molecular weight of 378.33 g/mol. Its IUPAC name is sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride
PubChem CID175337260
Molecular FormulaC15H15NaO8S
Molecular Weight378.33 g/mol
Exact Mass378.04
IUPAC Namesodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)cc1.[H-].[Na+]
InChIInChI=1S/C15H14O8S.Na.H/c1-22-9-5-3-8(4-6-9)12(16)10-7-11(24(19,20)21)15(23-2)14(18)13(10)17;;/h3-7,17-18H,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyUBQYKXZUOGPJGA-UHFFFAOYSA-N
XLogP-1.29
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
CID 174815136
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
(3-hydroxy-2,4-dimethoxyphenyl)-(4-methoxyphenyl)methanone
CID 56666166
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
(3-amino-5-chloro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone;hydrochloride
CID 70554532
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
(3-amino-5-chloro-2,4-dihydroxyphenyl)-(4-methoxyphenyl)methanone
CID 88743414
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
CID 23023842
(5,8-dihydroxyquinolin-6-yl)-(4-methoxyphenyl)methanone
CID 136706022
[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
CID 23069530

Frequently Asked Questions

What is the IUPAC name of sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride?
The IUPAC name of sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride (CID 175337260) is sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride?
The canonical SMILES for sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride is COc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)c(O)c2O)cc1.[H-].[Na+].
What is the InChIKey of sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride?
The InChIKey is UBQYKXZUOGPJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8S.Na.H/c1-22-9-5-3-8(4-6-9)12(16)10-7-11(24(19,20)21)15(23-2)14(18)13(10)17;;/h3-7,17-18H,1-2H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride?
sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride has a molecular weight of 378.33 g/mol, XLogP of -1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 175337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).