4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C18H16N2O13S4 — CID 165340812

IUPAC4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C18H16N2O13S4/c21-18-4-2-12(34(22,23)6-5-33-37(30,31)32)9-17(18)20-19-16-10-14(36(27,28)29)8-11-7-13(35(24,25)26)1-3-15(11)16/h1-4,7-10,21H,5-6H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyMMULRACGDGLUTJ-FMQUCBEESA-N
MW596.60 g/mol
LogP2.05
Rot. Bonds9

About 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 165340812) has the molecular formula C18H16N2O13S4 and a molecular weight of 596.60 g/mol. Its IUPAC name is 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID165340812
Molecular FormulaC18H16N2O13S4
Molecular Weight596.60 g/mol
Exact Mass595.95
IUPAC Name4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C18H16N2O13S4/c21-18-4-2-12(34(22,23)6-5-33-37(30,31)32)9-17(18)20-19-16-10-14(36(27,28)29)8-11-7-13(35(24,25)26)1-3-15(11)16/h1-4,7-10,21H,5-6H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyMMULRACGDGLUTJ-FMQUCBEESA-N
XLogP2.05
TPSA251.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid
CID 160789368
trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 170841050
2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
CID 3022856
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3034865
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613901
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136633055
copper;8-hydroxy-7-[(2-hydroxy-5-propylsulfonylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 135974224
CID 87126465
CID 87126465
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 165340812) is 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1.
What is the InChIKey of 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is MMULRACGDGLUTJ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O13S4/c21-18-4-2-12(34(22,23)6-5-33-37(30,31)32)9-17(18)20-19-16-10-14(36(27,28)29)8-11-7-13(35(24,25)26)1-3-15(11)16/h1-4,7-10,21H,5-6H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+.
What are the key properties of 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 596.60 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165340812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).