3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid

C20H14N2O6S2 — CID 87303681

IUPAC3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(/N=N/c2cccc3ccccc23)cc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C20H14N2O6S2/c23-29(24,25)19-16-10-4-2-7-14(16)12-18(20(19)30(26,27)28)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12H,(H,23,24,25)(H,26,27,28)/b22-21+
InChIKeyPTJFLDZUCKLALG-QURGRASLSA-N
MW442.47 g/mol
LogP4.90
Rot. Bonds4

About 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid

3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid (PubChem CID 87303681) has the molecular formula C20H14N2O6S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid
PubChem CID87303681
Molecular FormulaC20H14N2O6S2
Molecular Weight442.47 g/mol
Exact Mass442.03
IUPAC Name3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(/N=N/c2cccc3ccccc23)cc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C20H14N2O6S2/c23-29(24,25)19-16-10-4-2-7-14(16)12-18(20(19)30(26,27)28)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12H,(H,23,24,25)(H,26,27,28)/b22-21+
InChIKeyPTJFLDZUCKLALG-QURGRASLSA-N
XLogP4.90
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 175078571
CID 175078571
CID 170845569
CID 170845569
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
naphthalene-1-sulfonic acid
CID 158712346
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136595298
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 139781247
5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870
aluminum naphthalene-1-sulfonic acid
CID 19753639
CID 87877281
CID 87877281
N-naphthalen-1-yliminomethanesulfonamide
CID 166448164
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid?
The IUPAC name of 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid (CID 87303681) is 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid?
The canonical SMILES for 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid is O=S(=O)(O)c1c(/N=N/c2cccc3ccccc23)cc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid?
The InChIKey is PTJFLDZUCKLALG-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O6S2/c23-29(24,25)19-16-10-4-2-7-14(16)12-18(20(19)30(26,27)28)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12H,(H,23,24,25)(H,26,27,28)/b22-21+.
What are the key properties of 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid?
3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid has a molecular weight of 442.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid is sourced from PubChem (CID 87303681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).