3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid

C9H7F5O2S — CID 77132842

IUPAC3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H7F5O2S/c10-17(11,12,13,14)8-3-1-2-7(6-8)4-5-9(15)16/h1-6H,(H,15,16)
InChIKeyKMBHXZKXHIDSTE-UHFFFAOYSA-N
MW274.21 g/mol
LogP4.44
Rot. Bonds3

About 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid

3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid (PubChem CID 77132842) has the molecular formula C9H7F5O2S and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid
PubChem CID77132842
Molecular FormulaC9H7F5O2S
Molecular Weight274.21 g/mol
Exact Mass274.01
IUPAC Name3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H7F5O2S/c10-17(11,12,13,14)8-3-1-2-7(6-8)4-5-9(15)16/h1-6H,(H,15,16)
InChIKeyKMBHXZKXHIDSTE-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic 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

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid (CID 77132842) is 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid?
The InChIKey is KMBHXZKXHIDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O2S/c10-17(11,12,13,14)8-3-1-2-7(6-8)4-5-9(15)16/h1-6H,(H,15,16).
What are the key properties of 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid?
3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid has a molecular weight of 274.21 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77132842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).