methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate

C10H10O7S — CID 71376777

IUPACmethyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C10H10O7S/c1-16-10(12)5-3-7-2-4-9(8(11)6-7)17-18(13,14)15/h2-6,11H,1H3,(H,13,14,15)
InChIKeyFAMHVGCNAFMKMZ-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.76
Rot. Bonds4

About methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate

methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate (PubChem CID 71376777) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
PubChem CID71376777
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Namemethyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C10H10O7S/c1-16-10(12)5-3-7-2-4-9(8(11)6-7)17-18(13,14)15/h2-6,11H,1H3,(H,13,14,15)
InChIKeyFAMHVGCNAFMKMZ-UHFFFAOYSA-N
XLogP0.76
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
(2-hydroxy-4-methylphenyl) hydrogen sulfate
CID 54104170
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
CID 169435793
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate (CID 71376777) is methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate is COC(=O)C=Cc1ccc(OS(=O)(=O)O)c(O)c1.
What is the InChIKey of methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate?
The InChIKey is FAMHVGCNAFMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-16-10(12)5-3-7-2-4-9(8(11)6-7)17-18(13,14)15/h2-6,11H,1H3,(H,13,14,15).
What are the key properties of methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate?
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate has a molecular weight of 274.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate is sourced from PubChem (CID 71376777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).