[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate

C21H20O6S — CID 102022862

IUPAC[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C21H20O6S/c22-28(23,24)27-16-19-11-20(25-14-17-7-3-1-4-8-17)13-21(12-19)26-15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,22,23,24)
InChIKeyBCXMKMOEFWUGPV-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.16
Rot. Bonds9

About [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate

[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate (PubChem CID 102022862) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
PubChem CID102022862
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C21H20O6S/c22-28(23,24)27-16-19-11-20(25-14-17-7-3-1-4-8-17)13-21(12-19)26-15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,22,23,24)
InChIKeyBCXMKMOEFWUGPV-UHFFFAOYSA-N
XLogP4.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl hydrogen sulfate
CID 20818
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
phenoxymethylbenzene;sulfuric acid
CID 68982967
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanamine
CID 101273679
3-[[3-[[3-[[3-(hydroxymethyl)-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenol
CID 101175071
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
CID 101408465
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
3,5-bis(phenylmethoxy)benzoate
CID 6986896
[2,6-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 101008055

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The IUPAC name of [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate (CID 102022862) is [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate.
What is the SMILES notation for [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The canonical SMILES for [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate is O=S(=O)(O)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
The InChIKey is BCXMKMOEFWUGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c22-28(23,24)27-16-19-11-20(25-14-17-7-3-1-4-8-17)13-21(12-19)26-15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,22,23,24).
What are the key properties of [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate?
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate has a molecular weight of 400.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate is sourced from PubChem (CID 102022862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).