disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C16H10N2Na2O7S2 — CID 17730

IUPACdisodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
InChIKeyOIQPTROHQCGFEF-QIKYXUGXSA-L
MW452.38 g/mol
LogP-3.22
Rot. Bonds4

About disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 17730) has the molecular formula C16H10N2Na2O7S2 and a molecular weight of 452.38 g/mol. Its IUPAC name is disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID17730
Molecular FormulaC16H10N2Na2O7S2
Molecular Weight452.38 g/mol
Exact Mass451.97
IUPAC Namedisodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
InChIKeyOIQPTROHQCGFEF-QIKYXUGXSA-L
XLogP-3.22
TPSA159.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Amaranth
CID 13506
C.I. Acid Orange 7
CID 135442941
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
E129
CID 33258
Benzenesulfonic acid, 4-[2-(4-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)
CID 135513128
C.I. Acid Orange 10
CID 16015
C.I. Acid Red 114
CID 22960
4-Hydroxy-3-((4-sulpho-1-naphthyl)azo)naphthalene-1-sulphonic acid
CID 19119
Barium lithol red
CID 14199
Azorubin
CID 135436509
C.I. Acid Red 18, trisodium salt
CID 17466
Acid Red 26
CID 19579

Frequently Asked Questions

What is the IUPAC name of disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 17730) is disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is OIQPTROHQCGFEF-QIKYXUGXSA-L. The full InChI is InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;.
What are the key properties of disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 452.38 g/mol, XLogP of -3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 17730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).