7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C28H20N6O9S2 — CID 135854012

IUPAC7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(O)c(/N=N/c4ccc5c(O)cc(S(=O)(=O)O)cc5c4)c3O)cc2)cc1
InChIInChI=1S/C28H20N6O9S2/c35-25-12-11-24(33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40)28(37)27(25)34-32-20-7-10-23-16(13-20)14-22(15-26(23)36)45(41,42)43/h1-15,35-37H,(H,38,39,40)(H,41,42,43)/b30-29+,33-31+,34-32+
InChIKeyOEWOOSQRLFYONT-FSVBEFDCSA-N
MW648.64 g/mol
LogP7.70
Rot. Bonds8

About 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135854012) has the molecular formula C28H20N6O9S2 and a molecular weight of 648.64 g/mol. Its IUPAC name is 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID135854012
Molecular FormulaC28H20N6O9S2
Molecular Weight648.64 g/mol
Exact Mass648.07
IUPAC Name7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(O)c(/N=N/c4ccc5c(O)cc(S(=O)(=O)O)cc5c4)c3O)cc2)cc1
InChIInChI=1S/C28H20N6O9S2/c35-25-12-11-24(33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40)28(37)27(25)34-32-20-7-10-23-16(13-20)14-22(15-26(23)36)45(41,42)43/h1-15,35-37H,(H,38,39,40)(H,41,42,43)/b30-29+,33-31+,34-32+
InChIKeyOEWOOSQRLFYONT-FSVBEFDCSA-N
XLogP7.70
TPSA243.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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 137177090
CID 137177090
CID 87126465
CID 87126465
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
CID 137221884
CID 137221884
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
CID 136918683
CID 170850429
CID 170850429
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498

Frequently Asked Questions

What is the IUPAC name of 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 135854012) is 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(O)c(/N=N/c4ccc5c(O)cc(S(=O)(=O)O)cc5c4)c3O)cc2)cc1.
What is the InChIKey of 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is OEWOOSQRLFYONT-FSVBEFDCSA-N. The full InChI is InChI=1S/C28H20N6O9S2/c35-25-12-11-24(33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40)28(37)27(25)34-32-20-7-10-23-16(13-20)14-22(15-26(23)36)45(41,42)43/h1-15,35-37H,(H,38,39,40)(H,41,42,43)/b30-29+,33-31+,34-32+.
What are the key properties of 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 648.64 g/mol, XLogP of 7.70, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).