acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate

C11H14O8S — CID 88528450

IUPACacetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate
SMILESCC(=O)O.COc1ccc(C=O)c(COS(=O)(=O)O)c1
InChIInChI=1S/C9H10O6S.C2H4O2/c1-14-9-3-2-7(5-10)8(4-9)6-15-16(11,12)13;1-2(3)4/h2-5H,6H2,1H3,(H,11,12,13);1H3,(H,3,4)
InChIKeyNUNASNGSYHQWOA-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.92
Rot. Bonds5

About acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate

acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate (PubChem CID 88528450) has the molecular formula C11H14O8S and a molecular weight of 306.29 g/mol. Its IUPAC name is acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate.

Molecular Properties

Compound Nameacetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate
PubChem CID88528450
Molecular FormulaC11H14O8S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Nameacetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate
SMILESCC(=O)O.COc1ccc(C=O)c(COS(=O)(=O)O)c1
InChIInChI=1S/C9H10O6S.C2H4O2/c1-14-9-3-2-7(5-10)8(4-9)6-15-16(11,12)13;1-2(3)4/h2-5H,6H2,1H3,(H,11,12,13);1H3,(H,3,4)
InChIKeyNUNASNGSYHQWOA-UHFFFAOYSA-N
XLogP0.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
2-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
2-(2-aminooxyethyl)-4-methoxybenzaldehyde
CID 117285082
2-(2-acetylphenyl)-4-methoxybenzaldehyde
CID 42645678
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
CID 157487353
2-[(1-aminocyclopropyl)methyl]-4-methoxybenzaldehyde
CID 117293526
benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
CID 87367032
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
2-(2-acetylphenyl)-5-methoxybenzaldehyde
CID 42645450

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate?
The IUPAC name of acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate (CID 88528450) is acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate.
What is the SMILES notation for acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate?
The canonical SMILES for acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate is CC(=O)O.COc1ccc(C=O)c(COS(=O)(=O)O)c1.
What is the InChIKey of acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate?
The InChIKey is NUNASNGSYHQWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6S.C2H4O2/c1-14-9-3-2-7(5-10)8(4-9)6-15-16(11,12)13;1-2(3)4/h2-5H,6H2,1H3,(H,11,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate?
acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate has a molecular weight of 306.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-formyl-5-methoxyphenyl)methyl hydrogen sulfate is sourced from PubChem (CID 88528450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).