azane;1,4-dioxonaphthalene-2-sulfonic acid

C10H9NO5S — CID 131881245

IUPACazane;1,4-dioxonaphthalene-2-sulfonic acid
SMILESN.O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C10H6O5S.H3N/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8;/h1-5H,(H,13,14,15);1H3
InChIKeyNXKJPCDZJAZKRM-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.00
Rot. Bonds1

About azane;1,4-dioxonaphthalene-2-sulfonic acid

azane;1,4-dioxonaphthalene-2-sulfonic acid (PubChem CID 131881245) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is azane;1,4-dioxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Nameazane;1,4-dioxonaphthalene-2-sulfonic acid
PubChem CID131881245
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Nameazane;1,4-dioxonaphthalene-2-sulfonic acid
SMILESN.O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C10H6O5S.H3N/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8;/h1-5H,(H,13,14,15);1H3
InChIKeyNXKJPCDZJAZKRM-UHFFFAOYSA-N
XLogP1.00
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-NAPHTHOQUINONE-2-SULFONIC ACID, K
CID 87254371
sodium;1,4-dioxonaphthalene-2-sulfonic acid;hydride
CID 173009524
1,4-dioxonaphthalene-2,6-disulfonic acid
CID 138620633
2-(2-methylpropylsulfonyl)naphthalene-1,4-dione
CID 139943389
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
2-methylnaphthalene-1,4-dione
CID 102070817
2-chloronaphthalene-1,4-dione
CID 12503870
3,4-dioxonaphthalene-1-sulfonate;rubidium(1+)
CID 139842307
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
CID 134558903

Frequently Asked Questions

What is the IUPAC name of azane;1,4-dioxonaphthalene-2-sulfonic acid?
The IUPAC name of azane;1,4-dioxonaphthalene-2-sulfonic acid (CID 131881245) is azane;1,4-dioxonaphthalene-2-sulfonic acid.
What is the SMILES notation for azane;1,4-dioxonaphthalene-2-sulfonic acid?
The canonical SMILES for azane;1,4-dioxonaphthalene-2-sulfonic acid is N.O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21.
What is the InChIKey of azane;1,4-dioxonaphthalene-2-sulfonic acid?
The InChIKey is NXKJPCDZJAZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O5S.H3N/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8;/h1-5H,(H,13,14,15);1H3.
What are the key properties of azane;1,4-dioxonaphthalene-2-sulfonic acid?
azane;1,4-dioxonaphthalene-2-sulfonic acid has a molecular weight of 255.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,4-dioxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 131881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).