[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate

C35H28O12S3 — CID 22903235

IUPAC[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(OS(=O)(=O)c4ccc(C)c(O)c4)c4c(OS(=O)(=O)c5ccc(C)c(O)c5)cccc4cc23)cc1O
InChIInChI=1S/C35H28O12S3/c1-20-10-13-24(17-29(20)36)48(39,40)45-32-8-5-7-27-28(32)16-23-6-4-9-33(46-49(41,42)25-14-11-21(2)30(37)18-25)34(23)35(27)47-50(43,44)26-15-12-22(3)31(38)19-26/h4-19,36-38H,1-3H3
InChIKeyMJYSOFGEQMZTQK-UHFFFAOYSA-N
MW736.80 g/mol
LogP6.34
Rot. Bonds9

About [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate

[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate (PubChem CID 22903235) has the molecular formula C35H28O12S3 and a molecular weight of 736.80 g/mol. Its IUPAC name is [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate
PubChem CID22903235
Molecular FormulaC35H28O12S3
Molecular Weight736.80 g/mol
Exact Mass736.07
IUPAC Name[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(OS(=O)(=O)c4ccc(C)c(O)c4)c4c(OS(=O)(=O)c5ccc(C)c(O)c5)cccc4cc23)cc1O
InChIInChI=1S/C35H28O12S3/c1-20-10-13-24(17-29(20)36)48(39,40)45-32-8-5-7-27-28(32)16-23-6-4-9-33(46-49(41,42)25-14-11-21(2)30(37)18-25)34(23)35(27)47-50(43,44)26-15-12-22(3)31(38)19-26/h4-19,36-38H,1-3H3
InChIKeyMJYSOFGEQMZTQK-UHFFFAOYSA-N
XLogP6.34
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-hydroxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxybenzenesulfonate
CID 22903213
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
3-hydroxy-4-methylbenzenesulfonyl chloride
CID 55279954
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
CID 88760637
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
CID 139016113

Frequently Asked Questions

What is the IUPAC name of [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate?
The IUPAC name of [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate (CID 22903235) is [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate.
What is the SMILES notation for [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate?
The canonical SMILES for [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c(OS(=O)(=O)c4ccc(C)c(O)c4)c4c(OS(=O)(=O)c5ccc(C)c(O)c5)cccc4cc23)cc1O.
What is the InChIKey of [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate?
The InChIKey is MJYSOFGEQMZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O12S3/c1-20-10-13-24(17-29(20)36)48(39,40)45-32-8-5-7-27-28(32)16-23-6-4-9-33(46-49(41,42)25-14-11-21(2)30(37)18-25)34(23)35(27)47-50(43,44)26-15-12-22(3)31(38)19-26/h4-19,36-38H,1-3H3.
What are the key properties of [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate?
[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate has a molecular weight of 736.80 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate is sourced from PubChem (CID 22903235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).