3-amino-4-hydroxynaphthalene-2,7-disulfonic acid

C10H9NO7S2 — CID 3010337

IUPAC3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O
InChIInChI=1S/C10H9NO7S2/c11-9-8(20(16,17)18)4-5-3-6(19(13,14)15)1-2-7(5)10(9)12/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyMTIBLCIOPCKHAL-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.62
Rot. Bonds2

About 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid

3-amino-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 3010337) has the molecular formula C10H9NO7S2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID3010337
Molecular FormulaC10H9NO7S2
Molecular Weight319.32 g/mol
Exact Mass318.98
IUPAC Name3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O
InChIInChI=1S/C10H9NO7S2/c11-9-8(20(16,17)18)4-5-3-6(19(13,14)15)1-2-7(5)10(9)12/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyMTIBLCIOPCKHAL-UHFFFAOYSA-N
XLogP0.62
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid (CID 3010337) is 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O.
What is the InChIKey of 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is MTIBLCIOPCKHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S2/c11-9-8(20(16,17)18)4-5-3-6(19(13,14)15)1-2-7(5)10(9)12/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
3-amino-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 319.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 3010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).