3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid

C29H22ClN3O11S3 — CID 136912022

IUPAC3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid
SMILESCc1ccc(N(c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)ccc4Oc4ccccc4)c(O)c23)S(=O)(=O)O)cc1
InChIInChI=1S/C29H22ClN3O11S3/c1-17-7-10-20(11-8-17)33(47(41,42)43)24-16-22(45(35,36)37)13-18-14-26(46(38,39)40)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)44-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)/b32-31+
InChIKeySCEKOHKXTHDHOI-QNEJGDQOSA-N
MW720.16 g/mol
LogP7.15
Rot. Bonds9

About 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid

3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid (PubChem CID 136912022) has the molecular formula C29H22ClN3O11S3 and a molecular weight of 720.16 g/mol. Its IUPAC name is 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid
PubChem CID136912022
Molecular FormulaC29H22ClN3O11S3
Molecular Weight720.16 g/mol
Exact Mass719.01
IUPAC Name3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid
SMILESCc1ccc(N(c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)ccc4Oc4ccccc4)c(O)c23)S(=O)(=O)O)cc1
InChIInChI=1S/C29H22ClN3O11S3/c1-17-7-10-20(11-8-17)33(47(41,42)43)24-16-22(45(35,36)37)13-18-14-26(46(38,39)40)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)44-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)/b32-31+
InChIKeySCEKOHKXTHDHOI-QNEJGDQOSA-N
XLogP7.15
TPSA220.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.16
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid (CID 136912022) is 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid is Cc1ccc(N(c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)ccc4Oc4ccccc4)c(O)c23)S(=O)(=O)O)cc1.
What is the InChIKey of 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid?
The InChIKey is SCEKOHKXTHDHOI-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H22ClN3O11S3/c1-17-7-10-20(11-8-17)33(47(41,42)43)24-16-22(45(35,36)37)13-18-14-26(46(38,39)40)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)44-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)/b32-31+.
What are the key properties of 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid?
3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid has a molecular weight of 720.16 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136912022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).