3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid

C16H12ClN3O5S — CID 3023880

IUPAC3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESNc1cccc2ccc(O)c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3O)c12
InChIInChI=1S/C16H12ClN3O5S/c17-9-6-11(16(22)13(7-9)26(23,24)25)19-20-15-12(21)5-4-8-2-1-3-10(18)14(8)15/h1-7,21-22H,18H2,(H,23,24,25)/b20-19+
InChIKeyGDLZPSDMNDJHSR-FMQUCBEESA-N
MW393.81 g/mol
LogP4.15
Rot. Bonds3

About 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid

3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 3023880) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID3023880
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC Name3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESNc1cccc2ccc(O)c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3O)c12
InChIInChI=1S/C16H12ClN3O5S/c17-9-6-11(16(22)13(7-9)26(23,24)25)19-20-15-12(21)5-4-8-2-1-3-10(18)14(8)15/h1-7,21-22H,18H2,(H,23,24,25)/b20-19+
InChIKeyGDLZPSDMNDJHSR-FMQUCBEESA-N
XLogP4.15
TPSA145.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 173322328
CID 173322328
sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
CID 136736072
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
sodium;bis(8-amino-1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol);chromium
CID 170844440
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate
CID 173081478
CID 137235039
CID 137235039
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867

Frequently Asked Questions

What is the IUPAC name of 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid (CID 3023880) is 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid is Nc1cccc2ccc(O)c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3O)c12.
What is the InChIKey of 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is GDLZPSDMNDJHSR-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c17-9-6-11(16(22)13(7-9)26(23,24)25)19-20-15-12(21)5-4-8-2-1-3-10(18)14(8)15/h1-7,21-22H,18H2,(H,23,24,25)/b20-19+.
What are the key properties of 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 393.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 3023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).