4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate

C12H16O6S — CID 162818086

IUPAC4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
SMILESCOc1ccc(C=CCCOS(=O)(=O)O)cc1OC
InChIInChI=1S/C12H16O6S/c1-16-11-7-6-10(9-12(11)17-2)5-3-4-8-18-19(13,14)15/h3,5-7,9H,4,8H2,1-2H3,(H,13,14,15)
InChIKeyDQZVPOFDTCTUJF-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.93
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate

4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate (PubChem CID 162818086) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
PubChem CID162818086
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
SMILESCOc1ccc(C=CCCOS(=O)(=O)O)cc1OC
InChIInChI=1S/C12H16O6S/c1-16-11-7-6-10(9-12(11)17-2)5-3-4-8-18-19(13,14)15/h3,5-7,9H,4,8H2,1-2H3,(H,13,14,15)
InChIKeyDQZVPOFDTCTUJF-UHFFFAOYSA-N
XLogP1.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
CID 75041513
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate
CID 162339894
[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
CID 23725772
4-(3,4-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 79593408
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
4-[3-methoxy-4-(methoxymethoxy)phenyl]but-3-en-1-ol
CID 54330886

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate?
The IUPAC name of 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate (CID 162818086) is 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate is COc1ccc(C=CCCOS(=O)(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate?
The InChIKey is DQZVPOFDTCTUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-16-11-7-6-10(9-12(11)17-2)5-3-4-8-18-19(13,14)15/h3,5-7,9H,4,8H2,1-2H3,(H,13,14,15).
What are the key properties of 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate?
4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate has a molecular weight of 288.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate is sourced from PubChem (CID 162818086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).