disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate

C23H17N3Na2O9S3 — CID 137265793

IUPACdisodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4)c(O)c23)cc1.[Na+].[Na+]
InChIInChI=1S/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b25-24+;;
InChIKeyMHEPHJHRLWJBBX-JQCJJEDZSA-L
MW621.58 g/mol
LogP-2.11
Rot. Bonds7

About disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate

disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 137265793) has the molecular formula C23H17N3Na2O9S3 and a molecular weight of 621.58 g/mol. Its IUPAC name is disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID137265793
Molecular FormulaC23H17N3Na2O9S3
Molecular Weight621.58 g/mol
Exact Mass620.99
IUPAC Namedisodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4)c(O)c23)cc1.[Na+].[Na+]
InChIInChI=1S/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b25-24+;;
InChIKeyMHEPHJHRLWJBBX-JQCJJEDZSA-L
XLogP-2.11
TPSA205.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
CID 136897509
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755743
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
CID 136785074
hexasodium;4-hydroxy-5-[[4-[4-[2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 171391216
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752

Frequently Asked Questions

What is the IUPAC name of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate (CID 137265793) is disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate is Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4)c(O)c23)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is MHEPHJHRLWJBBX-JQCJJEDZSA-L. The full InChI is InChI=1S/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b25-24+;;.
What are the key properties of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate?
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 621.58 g/mol, XLogP of -2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 137265793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).