(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid

C13H13FO7S — CID 175463139

IUPAC(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid
SMILESCS(=O)(=O)c1cc(F)cc(OCC/C(=C/C(=O)O)C(=O)O)c1
InChIInChI=1S/C13H13FO7S/c1-22(19,20)11-6-9(14)5-10(7-11)21-3-2-8(13(17)18)4-12(15)16/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18)/b8-4-
InChIKeyPWLSFJYDSDHFEL-YWEYNIOJSA-N
MW332.31 g/mol
LogP1.09
Rot. Bonds7

About (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid

(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid (PubChem CID 175463139) has the molecular formula C13H13FO7S and a molecular weight of 332.31 g/mol. Its IUPAC name is (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid
PubChem CID175463139
Molecular FormulaC13H13FO7S
Molecular Weight332.31 g/mol
Exact Mass332.04
IUPAC Name(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid
SMILESCS(=O)(=O)c1cc(F)cc(OCC/C(=C/C(=O)O)C(=O)O)c1
InChIInChI=1S/C13H13FO7S/c1-22(19,20)11-6-9(14)5-10(7-11)21-3-2-8(13(17)18)4-12(15)16/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18)/b8-4-
InChIKeyPWLSFJYDSDHFEL-YWEYNIOJSA-N
XLogP1.09
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-5-methylsulfonylphenoxy)ethanamine
CID 70979658
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 175463137
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
2-(3-fluoro-5-methylsulfonylphenoxy)-N-propylacetamide
CID 155340732
3-(3,5-difluorophenoxy)-N,N-dimethylpropanamide
CID 176703397
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
N-(3-aminopropyl)-3-(3,5-difluorophenoxy)-N-methylpropanamide
CID 62785960
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
1-(3,5-difluorophenoxy)-3-methoxypropan-2-one
CID 107508147
3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
CID 114281657

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid (CID 175463139) is (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid is CS(=O)(=O)c1cc(F)cc(OCC/C(=C/C(=O)O)C(=O)O)c1.
What is the InChIKey of (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid?
The InChIKey is PWLSFJYDSDHFEL-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H13FO7S/c1-22(19,20)11-6-9(14)5-10(7-11)21-3-2-8(13(17)18)4-12(15)16/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18)/b8-4-.
What are the key properties of (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid?
(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid has a molecular weight of 332.31 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid is sourced from PubChem (CID 175463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).