2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C13H11F3O3S — CID 139662794

IUPAC2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(C(F)(F)F)c1CSC(C)=O
InChIInChI=1S/C13H11F3O3S/c1-7(12(18)19)9-4-3-5-11(13(14,15)16)10(9)6-20-8(2)17/h3-5H,1,6H2,2H3,(H,18,19)
InChIKeyCLZNSGXTNHRMBF-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.58
Rot. Bonds4

About 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid

2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 139662794) has the molecular formula C13H11F3O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID139662794
Molecular FormulaC13H11F3O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Name2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(C(F)(F)F)c1CSC(C)=O
InChIInChI=1S/C13H11F3O3S/c1-7(12(18)19)9-4-3-5-11(13(14,15)16)10(9)6-20-8(2)17/h3-5H,1,6H2,2H3,(H,18,19)
InChIKeyCLZNSGXTNHRMBF-UHFFFAOYSA-N
XLogP3.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Methylsulfanyl)methyl]benzoic acid
CID 4962349
2-(Sulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid
CID 137636587
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(propylsulfanyl)benzoic acid
CID 125496638
3-(Ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496713
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid
CID 125496856
2-Ethyl-3-(ethylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496890
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methyl-3-(propylsulfanyl)benzoic acid
CID 125497066
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(propan-2-yl)sulfanyl]benzoic acid
CID 125497084
3-(Butylsulfanyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497085
3-[(Butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396399
2-Methyl-5-(trifluoromethyl)phenylacetic acid
CID 46737519
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic acid
CID 46737525

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 139662794) is 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is C=C(C(=O)O)c1cccc(C(F)(F)F)c1CSC(C)=O.
What is the InChIKey of 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is CLZNSGXTNHRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S/c1-7(12(18)19)9-4-3-5-11(13(14,15)16)10(9)6-20-8(2)17/h3-5H,1,6H2,2H3,(H,18,19).
What are the key properties of 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 304.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetylsulfanylmethyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139662794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).