5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT

C16H11NNaO7S2 — CID 126960681

IUPAC—
SMILESO=[N+]([O-])c1ccccc1Sc1cc(O)c(O)c2ccc(S(=O)(=O)O)cc12.[Na]
InChIInChI=1S/C16H11NO7S2.Na/c18-13-8-15(25-14-4-2-1-3-12(14)17(20)21)11-7-9(26(22,23)24)5-6-10(11)16(13)19;/h1-8,18-19H,(H,22,23,24);
InChIKeyLZIXKEVRXHGJEZ-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.18
Rot. Bonds4

About 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT

5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT (PubChem CID 126960681) has the molecular formula C16H11NNaO7S2 and a molecular weight of 416.39 g/mol.

Molecular Properties

Compound Name5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT
PubChem CID126960681
Molecular FormulaC16H11NNaO7S2
Molecular Weight416.39 g/mol
Exact Mass415.99
IUPAC Name—
SMILESO=[N+]([O-])c1ccccc1Sc1cc(O)c(O)c2ccc(S(=O)(=O)O)cc12.[Na]
InChIInChI=1S/C16H11NO7S2.Na/c18-13-8-15(25-14-4-2-1-3-12(14)17(20)21)11-7-9(26(22,23)24)5-6-10(11)16(13)19;/h1-8,18-19H,(H,22,23,24);
InChIKeyLZIXKEVRXHGJEZ-UHFFFAOYSA-N
XLogP3.18
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
4-nitronaphthalene-1,2-diol
CID 54339442
3,4-dinitrobenzenesulfonic acid
CID 21271067
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
3-(2-hydroxyphenyl)sulfanyl-4-nitrophenol
CID 10659193
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
5-nitronaphthalene-1,2-diol
CID 139880098
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935

Frequently Asked Questions

What is the IUPAC name of 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT?
The IUPAC name of 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT (CID 126960681) is not available.
What is the SMILES notation for 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT?
The canonical SMILES for 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT is O=[N+]([O-])c1ccccc1Sc1cc(O)c(O)c2ccc(S(=O)(=O)O)cc12.[Na].
What is the InChIKey of 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT?
The InChIKey is LZIXKEVRXHGJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO7S2.Na/c18-13-8-15(25-14-4-2-1-3-12(14)17(20)21)11-7-9(26(22,23)24)5-6-10(11)16(13)19;/h1-8,18-19H,(H,22,23,24);.
What are the key properties of 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT?
5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT has a molecular weight of 416.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-DIHYDROXY-8-(2-NITROPHENYLTHIO)-2-NAPHTHALENESULFONIC ACID, SODIUM SALT is sourced from PubChem (CID 126960681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).