trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate

C24H15N4Na3O11S3 — CID 165363995

IUPACtrisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)c(-c3ccc(S(=O)(=O)[O-])cc3)c2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H18N4O11S3.3Na/c29-23-20(27-25-15-3-9-18(10-4-15)41(34,35)36)13-21(28-26-16-5-11-19(12-6-16)42(37,38)39)24(30)22(23)14-1-7-17(8-2-14)40(31,32)33;;;/h1-13,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b27-25+,28-26+;;;
InChIKeyCVZWAXQMMSFVKP-VDZIRWKTSA-K
MW700.57 g/mol
LogP-4.68
Rot. Bonds8

About trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate

trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate (PubChem CID 165363995) has the molecular formula C24H15N4Na3O11S3 and a molecular weight of 700.57 g/mol. Its IUPAC name is trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
PubChem CID165363995
Molecular FormulaC24H15N4Na3O11S3
Molecular Weight700.57 g/mol
Exact Mass699.96
IUPAC Nametrisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)c(-c3ccc(S(=O)(=O)[O-])cc3)c2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H18N4O11S3.3Na/c29-23-20(27-25-15-3-9-18(10-4-15)41(34,35)36)13-21(28-26-16-5-11-19(12-6-16)42(37,38)39)24(30)22(23)14-1-7-17(8-2-14)40(31,32)33;;;/h1-13,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b27-25+,28-26+;;;
InChIKeyCVZWAXQMMSFVKP-VDZIRWKTSA-K
XLogP-4.68
TPSA261.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.57
LogP ≤ 5-4.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 137193892
sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
CID 23702673
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135831324
CID 170845739
CID 170845739
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate?
The IUPAC name of trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate (CID 165363995) is trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate.
What is the SMILES notation for trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate?
The canonical SMILES for trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c(O)c(-c3ccc(S(=O)(=O)[O-])cc3)c2O)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate?
The InChIKey is CVZWAXQMMSFVKP-VDZIRWKTSA-K. The full InChI is InChI=1S/C24H18N4O11S3.3Na/c29-23-20(27-25-15-3-9-18(10-4-15)41(34,35)36)13-21(28-26-16-5-11-19(12-6-16)42(37,38)39)24(30)22(23)14-1-7-17(8-2-14)40(31,32)33;;;/h1-13,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b27-25+,28-26+;;;.
What are the key properties of trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate?
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate has a molecular weight of 700.57 g/mol, XLogP of -4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate is sourced from PubChem (CID 165363995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).