4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

C16H11ClN2O8S2 — CID 136857527

IUPAC4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3cc(Cl)ccc3O)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H11ClN2O8S2/c17-9-1-4-13(20)12(7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)/b19-18+
InChIKeyPKTLDYGVNMGGEQ-VHEBQXMUSA-N
MW458.86 g/mol
LogP3.81
Rot. Bonds4

About 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136857527) has the molecular formula C16H11ClN2O8S2 and a molecular weight of 458.86 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136857527
Molecular FormulaC16H11ClN2O8S2
Molecular Weight458.86 g/mol
Exact Mass457.96
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3cc(Cl)ccc3O)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H11ClN2O8S2/c17-9-1-4-13(20)12(7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)/b19-18+
InChIKeyPKTLDYGVNMGGEQ-VHEBQXMUSA-N
XLogP3.81
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
5-[(5-chloro-2-hydroxyphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+)
CID 170853587
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
CID 137235039
CID 137235039
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (CID 136857527) is 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3cc(Cl)ccc3O)c(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is PKTLDYGVNMGGEQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H11ClN2O8S2/c17-9-1-4-13(20)12(7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)/b19-18+.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 458.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).