sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid

C15H14NaO11S2+ — CID 11503473

IUPACsodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2c(O)cc(OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14O11S2.Na/c1-25-7-3-9(16)13(11(5-7)27(19,20)21)15(18)14-10(17)4-8(26-2)6-12(14)28(22,23)24;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeySZUNSVTXKJOPHL-UHFFFAOYSA-N
MW457.39 g/mol
LogP-2.16
Rot. Bonds6

About sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid

sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid (PubChem CID 11503473) has the molecular formula C15H14NaO11S2+ and a molecular weight of 457.39 g/mol. Its IUPAC name is sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid
PubChem CID11503473
Molecular FormulaC15H14NaO11S2+
Molecular Weight457.39 g/mol
Exact Mass456.99
IUPAC Namesodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid
SMILESCOc1cc(O)c(C(=O)c2c(O)cc(OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14O11S2.Na/c1-25-7-3-9(16)13(11(5-7)27(19,20)21)15(18)14-10(17)4-8(26-2)6-12(14)28(22,23)24;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeySZUNSVTXKJOPHL-UHFFFAOYSA-N
XLogP-2.16
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
CID 23757122
3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
CID 174815136
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
sodium;3,4-dihydroxy-2-methoxy-5-(4-methoxybenzoyl)benzenesulfonic acid;hydride
CID 175337260
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
CID 141206938

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid?
The IUPAC name of sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid (CID 11503473) is sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid.
What is the SMILES notation for sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid?
The canonical SMILES for sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid is COc1cc(O)c(C(=O)c2c(O)cc(OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid?
The InChIKey is SZUNSVTXKJOPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O11S2.Na/c1-25-7-3-9(16)13(11(5-7)27(19,20)21)15(18)14-10(17)4-8(26-2)6-12(14)28(22,23)24;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);/q;+1.
What are the key properties of sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid?
sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid has a molecular weight of 457.39 g/mol, XLogP of -2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-2-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 11503473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).