3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid

C16H12ClFO2S — CID 76996052

IUPAC3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CSc2ccccc2Cl)ccc1F
InChIInChI=1S/C16H12ClFO2S/c17-13-3-1-2-4-15(13)21-10-11-5-7-14(18)12(9-11)6-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyFOSIOUHPYGJAIC-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.87
Rot. Bonds5

About 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid

3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76996052) has the molecular formula C16H12ClFO2S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76996052
Molecular FormulaC16H12ClFO2S
Molecular Weight322.79 g/mol
Exact Mass322.02
IUPAC Name3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CSc2ccccc2Cl)ccc1F
InChIInChI=1S/C16H12ClFO2S/c17-13-3-1-2-4-15(13)21-10-11-5-7-14(18)12(9-11)6-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyFOSIOUHPYGJAIC-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77017392
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
1-(3-chloro-4-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 103039415
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
4-[(2-chlorophenyl)sulfanylmethyl]benzamide
CID 27312045
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid (CID 76996052) is 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(CSc2ccccc2Cl)ccc1F.
What is the InChIKey of 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is FOSIOUHPYGJAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2S/c17-13-3-1-2-4-15(13)21-10-11-5-7-14(18)12(9-11)6-8-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid?
3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 322.79 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76996052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).