disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid

C16H16N2Na2O5S2 — CID 175232796

IUPACdisodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)s1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H14N2O5S2.2Na.2H/c1-9-13(8-15(23-2)24-9)17-18-16-12-5-4-11(25(20,21)22)7-10(12)3-6-14(16)19;;;;/h3-8,19H,1-2H3,(H,20,21,22);;;;/q;2*+1;2*-1/b18-17+;;;;
InChIKeyDFYOCIOQJVOZCU-MJCKVQKWSA-N
MW426.43 g/mol
LogP-1.18
Rot. Bonds4

About disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid

disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 175232796) has the molecular formula C16H16N2Na2O5S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID175232796
Molecular FormulaC16H16N2Na2O5S2
Molecular Weight426.43 g/mol
Exact Mass426.03
IUPAC Namedisodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)s1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H14N2O5S2.2Na.2H/c1-9-13(8-15(23-2)24-9)17-18-16-12-5-4-11(25(20,21)22)7-10(12)3-6-14(16)19;;;;/h3-8,19H,1-2H3,(H,20,21,22);;;;/q;2*+1;2*-1/b18-17+;;;;
InChIKeyDFYOCIOQJVOZCU-MJCKVQKWSA-N
XLogP-1.18
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 156592243
CID 156592243
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 137235039
CID 137235039
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170850429
CID 170850429

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid (CID 175232796) is disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c(C)s1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is DFYOCIOQJVOZCU-MJCKVQKWSA-N. The full InChI is InChI=1S/C16H14N2O5S2.2Na.2H/c1-9-13(8-15(23-2)24-9)17-18-16-12-5-4-11(25(20,21)22)7-10(12)3-6-14(16)19;;;;/h3-8,19H,1-2H3,(H,20,21,22);;;;/q;2*+1;2*-1/b18-17+;;;;.
What are the key properties of disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid?
disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 426.43 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 175232796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).