sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride

C34H29NaO8S — CID 173223483

IUPACsodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride
SMILESCc1cc(C(=O)c2c(Cc3ccccc3)oc(C)c2C)cc(-c2ccccc2)c1OS(=O)(=O)c1ccc(C(=O)O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C34H28O8S.Na.H/c1-20-16-25(32(36)31-21(2)22(3)41-30(31)17-23-10-6-4-7-11-23)18-28(24-12-8-5-9-13-24)33(20)42-43(39,40)26-14-15-27(34(37)38)29(35)19-26;;/h4-16,18-19,35H,17H2,1-3H3,(H,37,38);;/q;+1;-1
InChIKeyKDUGYCFKPKUPPQ-UHFFFAOYSA-N
MW620.66 g/mol
LogP3.98
Rot. Bonds9

About sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride

sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride (PubChem CID 173223483) has the molecular formula C34H29NaO8S and a molecular weight of 620.66 g/mol. Its IUPAC name is sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride
PubChem CID173223483
Molecular FormulaC34H29NaO8S
Molecular Weight620.66 g/mol
Exact Mass620.15
IUPAC Namesodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride
SMILESCc1cc(C(=O)c2c(Cc3ccccc3)oc(C)c2C)cc(-c2ccccc2)c1OS(=O)(=O)c1ccc(C(=O)O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C34H28O8S.Na.H/c1-20-16-25(32(36)31-21(2)22(3)41-30(31)17-23-10-6-4-7-11-23)18-28(24-12-8-5-9-13-24)33(20)42-43(39,40)26-14-15-27(34(37)38)29(35)19-26;;/h4-16,18-19,35H,17H2,1-3H3,(H,37,38);;/q;+1;-1
InChIKeyKDUGYCFKPKUPPQ-UHFFFAOYSA-N
XLogP3.98
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride?
The IUPAC name of sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride (CID 173223483) is sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride.
What is the SMILES notation for sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride?
The canonical SMILES for sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride is Cc1cc(C(=O)c2c(Cc3ccccc3)oc(C)c2C)cc(-c2ccccc2)c1OS(=O)(=O)c1ccc(C(=O)O)c(O)c1.[H-].[Na+].
What is the InChIKey of sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride?
The InChIKey is KDUGYCFKPKUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O8S.Na.H/c1-20-16-25(32(36)31-21(2)22(3)41-30(31)17-23-10-6-4-7-11-23)18-28(24-12-8-5-9-13-24)33(20)42-43(39,40)26-14-15-27(34(37)38)29(35)19-26;;/h4-16,18-19,35H,17H2,1-3H3,(H,37,38);;/q;+1;-1.
What are the key properties of sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride?
sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride has a molecular weight of 620.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[4-(2-benzyl-4,5-dimethylfuran-3-carbonyl)-2-methyl-6-phenylphenoxy]sulfonyl-2-hydroxybenzoic acid;hydride is sourced from PubChem (CID 173223483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).