6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium

C33H22N4O12S2+2 — CID 54698162

IUPAC6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium
SMILESCC(C)(c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1)c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1
InChIInChI=1S/C33H20N4O12S2/c1-33(2,17-3-7-19(8-4-17)48-50(42,43)21-11-13-25-23(15-21)29(38)27(36-34)31(40)46-25)18-5-9-20(10-6-18)49-51(44,45)22-12-14-26-24(16-22)30(39)28(37-35)32(41)47-26/h3-16H,1-2H3/p+2
InChIKeyOJRWGEJNBLLTBS-UHFFFAOYSA-P
MW730.69 g/mol
LogP6.14
Rot. Bonds8

About 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium

6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium (PubChem CID 54698162) has the molecular formula C33H22N4O12S2+2 and a molecular weight of 730.69 g/mol. Its IUPAC name is 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium.

Molecular Properties

Compound Name6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium
PubChem CID54698162
Molecular FormulaC33H22N4O12S2+2
Molecular Weight730.69 g/mol
Exact Mass730.07
IUPAC Name6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium
SMILESCC(C)(c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1)c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1
InChIInChI=1S/C33H20N4O12S2/c1-33(2,17-3-7-19(8-4-17)48-50(42,43)21-11-13-25-23(15-21)29(38)27(36-34)31(40)46-25)18-5-9-20(10-6-18)49-51(44,45)22-12-14-26-24(16-22)30(39)28(37-35)32(41)47-26/h3-16H,1-2H3/p+2
InChIKeyOJRWGEJNBLLTBS-UHFFFAOYSA-P
XLogP6.14
TPSA243.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101094433
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
CID 71945472
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003
5-[4-[2-[5-[2-[4-[2-[5-[2-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101197148
(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate
CID 101151065
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium?
The IUPAC name of 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium (CID 54698162) is 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium.
What is the SMILES notation for 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium?
The canonical SMILES for 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium is CC(C)(c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1)c1ccc(OS(=O)(=O)c2ccc3oc(=O)c([N+]#N)c(O)c3c2)cc1.
What is the InChIKey of 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium?
The InChIKey is OJRWGEJNBLLTBS-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H20N4O12S2/c1-33(2,17-3-7-19(8-4-17)48-50(42,43)21-11-13-25-23(15-21)29(38)27(36-34)31(40)46-25)18-5-9-20(10-6-18)49-51(44,45)22-12-14-26-24(16-22)30(39)28(37-35)32(41)47-26/h3-16H,1-2H3/p+2.
What are the key properties of 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium?
6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium has a molecular weight of 730.69 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium is sourced from PubChem (CID 54698162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).