ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate

C13H15IO6S — CID 11729597

IUPACethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(I)c(OS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H15IO6S/c1-4-19-12(15)6-5-9-7-10(14)13(11(8-9)18-2)20-21(3,16)17/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUKMFMKSRCHOPTA-AATRIKPKSA-N
MW426.23 g/mol
LogP2.21
Rot. Bonds6

About ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate

ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate (PubChem CID 11729597) has the molecular formula C13H15IO6S and a molecular weight of 426.23 g/mol. Its IUPAC name is ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
PubChem CID11729597
Molecular FormulaC13H15IO6S
Molecular Weight426.23 g/mol
Exact Mass425.96
IUPAC Nameethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(I)c(OS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H15IO6S/c1-4-19-12(15)6-5-9-7-10(14)13(11(8-9)18-2)20-21(3,16)17/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUKMFMKSRCHOPTA-AATRIKPKSA-N
XLogP2.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate
CID 6709744
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate (CID 11729597) is ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(I)c(OS(C)(=O)=O)c(OC)c1.
What is the InChIKey of ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The InChIKey is UKMFMKSRCHOPTA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15IO6S/c1-4-19-12(15)6-5-9-7-10(14)13(11(8-9)18-2)20-21(3,16)17/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate has a molecular weight of 426.23 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 11729597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).