4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid

C15H10O9S2 — CID 169331896

IUPAC4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=Cc1ccc(-c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)o1
InChIInChI=1S/C15H10O9S2/c16-7-9-1-2-14(24-9)12-5-10(25(18,19)20)3-8-4-11(26(21,22)23)6-13(17)15(8)12/h1-7,17H,(H,18,19,20)(H,21,22,23)
InChIKeyGFVUMCCQQFXNDB-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.11
Rot. Bonds4

About 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid

4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 169331896) has the molecular formula C15H10O9S2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID169331896
Molecular FormulaC15H10O9S2
Molecular Weight398.37 g/mol
Exact Mass397.98
IUPAC Name4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=Cc1ccc(-c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)o1
InChIInChI=1S/C15H10O9S2/c16-7-9-1-2-14(24-9)12-5-10(25(18,19)20)3-8-4-11(26(21,22)23)6-13(17)15(8)12/h1-7,17H,(H,18,19,20)(H,21,22,23)
InChIKeyGFVUMCCQQFXNDB-UHFFFAOYSA-N
XLogP2.11
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169335630
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4-(5-formylfuran-2-yl)-2-hydroxybenzenesulfonic acid
CID 169334277
5-(2-hydroxy-4,5-dimethylphenyl)furan-2-carbaldehyde
CID 169333294
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169334922
2-(5-formylfuran-2-yl)-4-methoxybenzenesulfonic acid
CID 169334858
5-(2-fluoro-4-methylsulfonylphenyl)furan-2-carbaldehyde
CID 169332145
CID 87126465
CID 87126465
2-[3-(5-formylfuran-2-yl)-4-hydroxyphenyl]acetic acid
CID 169333038
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507

Frequently Asked Questions

What is the IUPAC name of 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid (CID 169331896) is 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid is O=Cc1ccc(-c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)o1.
What is the InChIKey of 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is GFVUMCCQQFXNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O9S2/c16-7-9-1-2-14(24-9)12-5-10(25(18,19)20)3-8-4-11(26(21,22)23)6-13(17)15(8)12/h1-7,17H,(H,18,19,20)(H,21,22,23).
What are the key properties of 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid?
4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 398.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 169331896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).