[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate

C12H16O6S — CID 177483159

IUPAC[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate
SMILESCOC(OC)/C(=C\c1ccccc1)OS(=O)(=O)OC
InChIInChI=1S/C12H16O6S/c1-15-12(16-2)11(18-19(13,14)17-3)9-10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9+
InChIKeyJALMLPMMFVVEBT-PKNBQFBNSA-N
MW288.32 g/mol
LogP1.55
Rot. Bonds7

About [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate

[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate (PubChem CID 177483159) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate.

Molecular Properties

Compound Name[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate
PubChem CID177483159
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate
SMILESCOC(OC)/C(=C\c1ccccc1)OS(=O)(=O)OC
InChIInChI=1S/C12H16O6S/c1-15-12(16-2)11(18-19(13,14)17-3)9-10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9+
InChIKeyJALMLPMMFVVEBT-PKNBQFBNSA-N
XLogP1.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxysulfonyl N-methylbenzenecarboximidate
CID 151610098
(Z)-1-methoxy-2-phenylethenethiol
CID 12543362
benzene;dimethyl sulfate
CID 87950048
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
(3S,4S,5S,6R)-7-methoxy-1,8-diphenylocta-1,7-diene-2,3,4,5,6-pentol
CID 66583957
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
(E)-1-dimethoxyphosphoryl-2-phenylethenol
CID 14736137
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
CID 159805914
CID 159805914

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate?
The IUPAC name of [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate (CID 177483159) is [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate.
What is the SMILES notation for [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate?
The canonical SMILES for [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate is COC(OC)/C(=C\c1ccccc1)OS(=O)(=O)OC.
What is the InChIKey of [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate?
The InChIKey is JALMLPMMFVVEBT-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H16O6S/c1-15-12(16-2)11(18-19(13,14)17-3)9-10-7-5-4-6-8-10/h4-9,12H,1-3H3/b11-9+.
What are the key properties of [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate?
[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate has a molecular weight of 288.32 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate is sourced from PubChem (CID 177483159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).