methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate

C11H12FNO4S — CID 170501540

IUPACmethyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-17-11(14)4-2-3-8-5-6-9(7-10(8)12)18(13,15)16/h2-3,5-7H,4H2,1H3,(H2,13,15,16)
InChIKeyPSSYVGQTDWUPRW-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.05
Rot. Bonds4

About methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate

methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate (PubChem CID 170501540) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
PubChem CID170501540
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Namemethyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-17-11(14)4-2-3-8-5-6-9(7-10(8)12)18(13,15)16/h2-3,5-7H,4H2,1H3,(H2,13,15,16)
InChIKeyPSSYVGQTDWUPRW-UHFFFAOYSA-N
XLogP1.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
4-(4-azidobut-1-enyl)-3-fluorobenzenesulfonamide
CID 170485921
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate (CID 170501540) is methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate is COC(=O)CC=Cc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate?
The InChIKey is PSSYVGQTDWUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-17-11(14)4-2-3-8-5-6-9(7-10(8)12)18(13,15)16/h2-3,5-7H,4H2,1H3,(H2,13,15,16).
What are the key properties of methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate?
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate is sourced from PubChem (CID 170501540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).