sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

C20H13N2NaO5S — CID 135465074

IUPACsodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+]
InChIInChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1/b22-21+;
InChIKeyZQWICJYATMSSSD-QUABFQRHSA-M
MW416.39 g/mol
LogP1.73
Rot. Bonds3

About sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 135465074) has the molecular formula C20H13N2NaO5S and a molecular weight of 416.39 g/mol. Its IUPAC name is sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
PubChem CID135465074
Molecular FormulaC20H13N2NaO5S
Molecular Weight416.39 g/mol
Exact Mass416.04
IUPAC Namesodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+]
InChIInChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1/b22-21+;
InChIKeyZQWICJYATMSSSD-QUABFQRHSA-M
XLogP1.73
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.73
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

Amaranth
CID 13506
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
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
Barium lithol red
CID 14199
Azorubine
CID 19118
1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(1-hydroxy-2-naphthalenyl)diazenyl]-7-nitro-
CID 3246023
C.I. Acid Red 18, trisodium salt
CID 17466
1-Naphthalenesulfonic acid, 4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-
CID 15454

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (CID 135465074) is sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is O=S(=O)([O-])c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+].
What is the InChIKey of sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is ZQWICJYATMSSSD-QUABFQRHSA-M. The full InChI is InChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 416.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135465074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).