methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate

C11H11FO5S — CID 165452564

IUPACmethyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)F)c1
InChIInChI=1S/C11H11FO5S/c1-16-9-5-3-8(4-6-11(13)17-2)7-10(9)18(12,14)15/h3-7H,1-2H3/b6-4+
InChIKeyNDBCJRVVHGDVSE-GQCTYLIASA-N
MW274.27 g/mol
LogP1.54
Rot. Bonds4

About methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate

methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate (PubChem CID 165452564) has the molecular formula C11H11FO5S and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
PubChem CID165452564
Molecular FormulaC11H11FO5S
Molecular Weight274.27 g/mol
Exact Mass274.03
IUPAC Namemethyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)F)c1
InChIInChI=1S/C11H11FO5S/c1-16-9-5-3-8(4-6-11(13)17-2)7-10(9)18(12,14)15/h3-7H,1-2H3/b6-4+
InChIKeyNDBCJRVVHGDVSE-GQCTYLIASA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate (CID 165452564) is methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)F)c1.
What is the InChIKey of methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate?
The InChIKey is NDBCJRVVHGDVSE-GQCTYLIASA-N. The full InChI is InChI=1S/C11H11FO5S/c1-16-9-5-3-8(4-6-11(13)17-2)7-10(9)18(12,14)15/h3-7H,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate?
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate has a molecular weight of 274.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 165452564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).