3-nitronaphthalene-1,5-disulfonate

C10H5NO8S2-2 — CID 56772282

IUPAC3-nitronaphthalene-1,5-disulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)/p-2
InChIKeyYDPFPDNDNZUKPL-UHFFFAOYSA-L
MW331.28 g/mol
LogP0.56
Rot. Bonds3

About 3-nitronaphthalene-1,5-disulfonate

3-nitronaphthalene-1,5-disulfonate (PubChem CID 56772282) has the molecular formula C10H5NO8S2-2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-nitronaphthalene-1,5-disulfonate.

Molecular Properties

Compound Name3-nitronaphthalene-1,5-disulfonate
PubChem CID56772282
Molecular FormulaC10H5NO8S2-2
Molecular Weight331.28 g/mol
Exact Mass330.95
IUPAC Name3-nitronaphthalene-1,5-disulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)/p-2
InChIKeyYDPFPDNDNZUKPL-UHFFFAOYSA-L
XLogP0.56
TPSA157.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
4-amino-3-nitronaphthalene-1-sulfonate
CID 3724521
5-sulfonaphthalene-1-sulfonate
CID 3517121
sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate
CID 2749239
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
silver 3-nitrobenzenesulfonate
CID 139842266
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510

Frequently Asked Questions

What is the IUPAC name of 3-nitronaphthalene-1,5-disulfonate?
The IUPAC name of 3-nitronaphthalene-1,5-disulfonate (CID 56772282) is 3-nitronaphthalene-1,5-disulfonate.
What is the SMILES notation for 3-nitronaphthalene-1,5-disulfonate?
The canonical SMILES for 3-nitronaphthalene-1,5-disulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-nitronaphthalene-1,5-disulfonate?
The InChIKey is YDPFPDNDNZUKPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)/p-2.
What are the key properties of 3-nitronaphthalene-1,5-disulfonate?
3-nitronaphthalene-1,5-disulfonate has a molecular weight of 331.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitronaphthalene-1,5-disulfonate is sourced from PubChem (CID 56772282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).