(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid

C10H10O7S — CID 71316749

IUPAC(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
SMILES[2H]C([2H])([2H])Oc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+/i1D3
InChIKeyPZPATWACAAOHTJ-CGLOQUBRSA-N
MW277.27 g/mol
LogP0.97
Rot. Bonds6

About (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid (PubChem CID 71316749) has the molecular formula C10H10O7S and a molecular weight of 277.27 g/mol. Its IUPAC name is (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
PubChem CID71316749
Molecular FormulaC10H10O7S
Molecular Weight277.27 g/mol
Exact Mass277.03
IUPAC Name(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
SMILES[2H]C([2H])([2H])Oc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+/i1D3
InChIKeyPZPATWACAAOHTJ-CGLOQUBRSA-N
XLogP0.97
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
CID 169435460
potassium (E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
CID 54608658
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid (CID 71316749) is (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid is [2H]C([2H])([2H])Oc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O.
What is the InChIKey of (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The InChIKey is PZPATWACAAOHTJ-CGLOQUBRSA-N. The full InChI is InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+/i1D3.
What are the key properties of (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid has a molecular weight of 277.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 71316749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).