3-amino-4-hydroxynaphthalene-2,7-disulfonate

C10H7NO7S2-2 — CID 3010336

IUPAC3-amino-4-hydroxynaphthalene-2,7-disulfonate
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)/p-2
InChIKeyMTIBLCIOPCKHAL-UHFFFAOYSA-L
MW317.30 g/mol
LogP-0.06
Rot. Bonds2

About 3-amino-4-hydroxynaphthalene-2,7-disulfonate

3-amino-4-hydroxynaphthalene-2,7-disulfonate (PubChem CID 3010336) has the molecular formula C10H7NO7S2-2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-amino-4-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Name3-amino-4-hydroxynaphthalene-2,7-disulfonate
PubChem CID3010336
Molecular FormulaC10H7NO7S2-2
Molecular Weight317.30 g/mol
Exact Mass316.97
IUPAC Name3-amino-4-hydroxynaphthalene-2,7-disulfonate
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)/p-2
InChIKeyMTIBLCIOPCKHAL-UHFFFAOYSA-L
XLogP-0.06
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-disulfonate?
The IUPAC name of 3-amino-4-hydroxynaphthalene-2,7-disulfonate (CID 3010336) is 3-amino-4-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for 3-amino-4-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for 3-amino-4-hydroxynaphthalene-2,7-disulfonate is Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc2c1O.
What is the InChIKey of 3-amino-4-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is MTIBLCIOPCKHAL-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 3-amino-4-hydroxynaphthalene-2,7-disulfonate?
3-amino-4-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 317.30 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 3010336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).