sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate

C10H6NNaO6S — CID 2749239

IUPACsodium 3-hydroxy-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2cc(O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C10H7NO6S.Na/c12-8-3-6-1-2-7(11(13)14)4-9(6)10(5-8)18(15,16)17;/h1-5,12H,(H,15,16,17);/q;+1/p-1
InChIKeyYVFKUTMSCNMIBE-UHFFFAOYSA-M
MW291.22 g/mol
LogP-1.64
Rot. Bonds2

About sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate

sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate (PubChem CID 2749239) has the molecular formula C10H6NNaO6S and a molecular weight of 291.22 g/mol. Its IUPAC name is sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-7-nitronaphthalene-1-sulfonate
PubChem CID2749239
Molecular FormulaC10H6NNaO6S
Molecular Weight291.22 g/mol
Exact Mass290.98
IUPAC Namesodium 3-hydroxy-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2cc(O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C10H7NO6S.Na/c12-8-3-6-1-2-7(11(13)14)4-9(6)10(5-8)18(15,16)17;/h1-5,12H,(H,15,16,17);/q;+1/p-1
InChIKeyYVFKUTMSCNMIBE-UHFFFAOYSA-M
XLogP-1.64
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
sodium 6-amino-3-hydroxynaphthalene-1-sulfonate
CID 88746114
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
3-nitronaphthalene-1,5-disulfonate
CID 56772282
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
3-hydroxy-4-(iodoamino)-7-nitronaphthalene-1-sulfonic acid
CID 142275400

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate?
The IUPAC name of sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate (CID 2749239) is sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate?
The canonical SMILES for sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate is O=[N+]([O-])c1ccc2cc(O)cc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate?
The InChIKey is YVFKUTMSCNMIBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7NO6S.Na/c12-8-3-6-1-2-7(11(13)14)4-9(6)10(5-8)18(15,16)17;/h1-5,12H,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate?
sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate has a molecular weight of 291.22 g/mol, XLogP of -1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 2749239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).