3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

C22H16ClN4O11PS2 — CID 136771585

IUPAC3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=P(O)(O)c1cc(Cl)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c2c1O
InChIInChI=1S/C22H16ClN4O11PS2/c23-12-6-7-14(15(10-12)39(30,31)32)25-27-20-17(41(36,37)38)9-11-8-16(40(33,34)35)19(21(28)18(11)22(20)29)26-24-13-4-2-1-3-5-13/h1-10,28-29H,(H2,30,31,32)(H,33,34,35)(H,36,37,38)/b26-24+,27-25+
InChIKeyWXNMESZFUVLVPL-OWUYFMIJSA-N
MW642.95 g/mol
LogP5.03
Rot. Bonds7

About 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 136771585) has the molecular formula C22H16ClN4O11PS2 and a molecular weight of 642.95 g/mol. Its IUPAC name is 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID136771585
Molecular FormulaC22H16ClN4O11PS2
Molecular Weight642.95 g/mol
Exact Mass641.97
IUPAC Name3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=P(O)(O)c1cc(Cl)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c2c1O
InChIInChI=1S/C22H16ClN4O11PS2/c23-12-6-7-14(15(10-12)39(30,31)32)25-27-20-17(41(36,37)38)9-11-8-16(40(33,34)35)19(21(28)18(11)22(20)29)26-24-13-4-2-1-3-5-13/h1-10,28-29H,(H2,30,31,32)(H,33,34,35)(H,36,37,38)/b26-24+,27-25+
InChIKeyWXNMESZFUVLVPL-OWUYFMIJSA-N
XLogP5.03
TPSA256.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500642.95
LogP ≤ 55.03
H-Bond Donors ≤ 56
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
[5-chloro-2-[[7-[[4-chloro-2-[hydroxy(oxo)phosphaniumyl]oxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenoxy]-hydroxy-oxophosphanium
CID 136638216
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
CID 173322328
CID 173322328
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
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
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135424412

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 136771585) is 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is O=P(O)(O)c1cc(Cl)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c2c1O.
What is the InChIKey of 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is WXNMESZFUVLVPL-OWUYFMIJSA-N. The full InChI is InChI=1S/C22H16ClN4O11PS2/c23-12-6-7-14(15(10-12)39(30,31)32)25-27-20-17(41(36,37)38)9-11-8-16(40(33,34)35)19(21(28)18(11)22(20)29)26-24-13-4-2-1-3-5-13/h1-10,28-29H,(H2,30,31,32)(H,33,34,35)(H,36,37,38)/b26-24+,27-25+.
What are the key properties of 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 642.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136771585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).