5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid

C10H13NO6S2 — CID 19591312

IUPAC5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid
SMILESNC1C=C(S(=O)(=O)O)C=C2C1CC=CC2S(=O)(=O)O
InChIInChI=1S/C10H13NO6S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1,3-5,7,9-10H,2,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyIYKBCGHSCDRAQA-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.14
Rot. Bonds2

About 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid

5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid (PubChem CID 19591312) has the molecular formula C10H13NO6S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid
PubChem CID19591312
Molecular FormulaC10H13NO6S2
Molecular Weight307.35 g/mol
Exact Mass307.02
IUPAC Name5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid
SMILESNC1C=C(S(=O)(=O)O)C=C2C1CC=CC2S(=O)(=O)O
InChIInChI=1S/C10H13NO6S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1,3-5,7,9-10H,2,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyIYKBCGHSCDRAQA-UHFFFAOYSA-N
XLogP-0.14
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid?
The IUPAC name of 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid (CID 19591312) is 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid?
The canonical SMILES for 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid is NC1C=C(S(=O)(=O)O)C=C2C1CC=CC2S(=O)(=O)O.
What is the InChIKey of 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid?
The InChIKey is IYKBCGHSCDRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1,3-5,7,9-10H,2,11H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid?
5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid has a molecular weight of 307.35 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,4,4a,5-tetrahydronaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 19591312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).