2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate

C63H38O12S — CID 130205724

IUPAC2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCC(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C63H38O12S/c1-76(67,68)69-35-60(42-23-14-26-45-54(42)57(64)73-61(45)36-17-2-8-29-48(36)70-49-30-9-3-18-37(49)61,43-24-15-27-46-55(43)58(65)74-62(46)38-19-4-10-31-50(38)71-51-32-11-5-20-39(51)62)44-25-16-28-47-56(44)59(66)75-63(47)40-21-6-12-33-52(40)72-53-34-13-7-22-41(53)63/h2-34H,35H2,1H3
InChIKeyZAIKZAVTKZOXMB-UHFFFAOYSA-N
MW1019.05 g/mol
LogP11.70
Rot. Bonds6

About 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate

2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate (PubChem CID 130205724) has the molecular formula C63H38O12S and a molecular weight of 1019.05 g/mol. Its IUPAC name is 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate
PubChem CID130205724
Molecular FormulaC63H38O12S
Molecular Weight1019.05 g/mol
Exact Mass1018.21
IUPAC Name2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCC(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C63H38O12S/c1-76(67,68)69-35-60(42-23-14-26-45-54(42)57(64)73-61(45)36-17-2-8-29-48(36)70-49-30-9-3-18-37(49)61,43-24-15-27-46-55(43)58(65)74-62(46)38-19-4-10-31-50(38)71-51-32-11-5-20-39(51)62)44-25-16-28-47-56(44)59(66)75-63(47)40-21-6-12-33-52(40)72-53-34-13-7-22-41(53)63/h2-34H,35H2,1H3
InChIKeyZAIKZAVTKZOXMB-UHFFFAOYSA-N
XLogP11.70
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.05
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173051424
magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide
CID 173088432
7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54529285
7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68970232
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67831684
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050
5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one
CID 18755732
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54221069

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate?
The IUPAC name of 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate (CID 130205724) is 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate is CS(=O)(=O)OCC(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)(c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21)c1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate?
The InChIKey is ZAIKZAVTKZOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38O12S/c1-76(67,68)69-35-60(42-23-14-26-45-54(42)57(64)73-61(45)36-17-2-8-29-48(36)70-49-30-9-3-18-37(49)61,43-24-15-27-46-55(43)58(65)74-62(46)38-19-4-10-31-50(38)71-51-32-11-5-20-39(51)62)44-25-16-28-47-56(44)59(66)75-63(47)40-21-6-12-33-52(40)72-53-34-13-7-22-41(53)63/h2-34H,35H2,1H3.
What are the key properties of 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate?
2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate has a molecular weight of 1019.05 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 130205724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).