3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C13H13FO4S — CID 79709008

IUPAC3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)CSCc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C13H13FO4S/c1-18-13(17)8-19-7-10-4-9(2-3-12(15)16)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyNGCODWDKDMVFNA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.33
Rot. Bonds6

About 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 79709008) has the molecular formula C13H13FO4S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID79709008
Molecular FormulaC13H13FO4S
Molecular Weight284.31 g/mol
Exact Mass284.05
IUPAC Name3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)CSCc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C13H13FO4S/c1-18-13(17)8-19-7-10-4-9(2-3-12(15)16)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyNGCODWDKDMVFNA-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79697087
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
CID 79709241
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
CID 79700779
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 79709008) is 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid is COC(=O)CSCc1cc(F)cc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is NGCODWDKDMVFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S/c1-18-13(17)8-19-7-10-4-9(2-3-12(15)16)5-11(14)6-10/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79709008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).