1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid

C16H16O7S — CID 13340087

IUPAC1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid
SMILESCOc1ccc(COc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H16O7S/c1-22-13-6-2-11(3-7-13)10-23-14-8-4-12(5-9-14)15(17)16(18)24(19,20)21/h2-9,16,18H,10H2,1H3,(H,19,20,21)
InChIKeyHLXYPLIDKFUMDE-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.66
Rot. Bonds7

About 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid

1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid (PubChem CID 13340087) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid
PubChem CID13340087
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid
SMILESCOc1ccc(COc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H16O7S/c1-22-13-6-2-11(3-7-13)10-23-14-8-4-12(5-9-14)15(17)16(18)24(19,20)21/h2-9,16,18H,10H2,1H3,(H,19,20,21)
InChIKeyHLXYPLIDKFUMDE-UHFFFAOYSA-N
XLogP1.66
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
CID 13340067
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
CID 97161564
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid (CID 13340087) is 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid is COc1ccc(COc2ccc(C(=O)C(O)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid?
The InChIKey is HLXYPLIDKFUMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7S/c1-22-13-6-2-11(3-7-13)10-23-14-8-4-12(5-9-14)15(17)16(18)24(19,20)21/h2-9,16,18H,10H2,1H3,(H,19,20,21).
What are the key properties of 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid?
1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid has a molecular weight of 352.36 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid is sourced from PubChem (CID 13340087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).