5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C32H20Cl2N4O14S6 — CID 142756628

IUPAC5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c2c(O)c(/N=N/c3ccc(SSc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(Cl)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C32H20Cl2N4O14S6/c33-23-13-21(55(41,42)43)9-15-11-25(57(47,48)49)29(31(39)27(15)23)37-35-17-1-5-19(6-2-17)53-54-20-7-3-18(4-8-20)36-38-30-26(58(50,51)52)12-16-10-22(56(44,45)46)14-24(34)28(16)32(30)40/h1-14,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+
InChIKeySYXIZNITBDQJIR-ATXIYDNESA-N
MW947.83 g/mol
LogP9.33
Rot. Bonds11

About 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 142756628) has the molecular formula C32H20Cl2N4O14S6 and a molecular weight of 947.83 g/mol. Its IUPAC name is 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID142756628
Molecular FormulaC32H20Cl2N4O14S6
Molecular Weight947.83 g/mol
Exact Mass945.87
IUPAC Name5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c2c(O)c(/N=N/c3ccc(SSc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(Cl)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C32H20Cl2N4O14S6/c33-23-13-21(55(41,42)43)9-15-11-25(57(47,48)49)29(31(39)27(15)23)37-35-17-1-5-19(6-2-17)53-54-20-7-3-18(4-8-20)36-38-30-26(58(50,51)52)12-16-10-22(56(44,45)46)14-24(34)28(16)32(30)40/h1-14,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+
InChIKeySYXIZNITBDQJIR-ATXIYDNESA-N
XLogP9.33
TPSA307.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.83
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 142756628) is 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(Cl)c2c(O)c(/N=N/c3ccc(SSc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(Cl)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is SYXIZNITBDQJIR-ATXIYDNESA-N. The full InChI is InChI=1S/C32H20Cl2N4O14S6/c33-23-13-21(55(41,42)43)9-15-11-25(57(47,48)49)29(31(39)27(15)23)37-35-17-1-5-19(6-2-17)53-54-20-7-3-18(4-8-20)36-38-30-26(58(50,51)52)12-16-10-22(56(44,45)46)14-24(34)28(16)32(30)40/h1-14,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+.
What are the key properties of 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 947.83 g/mol, XLogP of 9.33, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142756628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).