[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate

C37H30O9S — CID 11607081

IUPAC[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O
InChIInChI=1S/C37H30O9S/c1-47(40,41)46-37-35(39)34-30(38)20-29(42-22-25-11-5-2-6-12-25)21-33(34)45-36(37)28-17-18-31(43-23-26-13-7-3-8-14-26)32(19-28)44-24-27-15-9-4-10-16-27/h2-21,38H,22-24H2,1H3
InChIKeyWMQCGFQTBVQZJY-UHFFFAOYSA-N
MW650.71 g/mol
LogP7.24
Rot. Bonds12

About [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate

[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate (PubChem CID 11607081) has the molecular formula C37H30O9S and a molecular weight of 650.71 g/mol. Its IUPAC name is [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
PubChem CID11607081
Molecular FormulaC37H30O9S
Molecular Weight650.71 g/mol
Exact Mass650.16
IUPAC Name[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O
InChIInChI=1S/C37H30O9S/c1-47(40,41)46-37-35(39)34-30(38)20-29(42-22-25-11-5-2-6-12-25)21-33(34)45-36(37)28-17-18-31(43-23-26-13-7-3-8-14-26)32(19-28)44-24-27-15-9-4-10-16-27/h2-21,38H,22-24H2,1H3
InChIKeyWMQCGFQTBVQZJY-UHFFFAOYSA-N
XLogP7.24
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 67984200
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole
CID 90720100
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
2-[3,4-bis(phenylmethoxy)phenyl]-5-[2-(diethylamino)ethoxy]-3-methoxy-7-phenylmethoxychromen-4-one
CID 142688389
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632252

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate?
The IUPAC name of [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate (CID 11607081) is [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate.
What is the SMILES notation for [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate?
The canonical SMILES for [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate is CS(=O)(=O)Oc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O.
What is the InChIKey of [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate?
The InChIKey is WMQCGFQTBVQZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O9S/c1-47(40,41)46-37-35(39)34-30(38)20-29(42-22-25-11-5-2-6-12-25)21-33(34)45-36(37)28-17-18-31(43-23-26-13-7-3-8-14-26)32(19-28)44-24-27-15-9-4-10-16-27/h2-21,38H,22-24H2,1H3.
What are the key properties of [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate?
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate has a molecular weight of 650.71 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate is sourced from PubChem (CID 11607081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).