(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

C12H11F3O3S — CID 116616499

IUPAC(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1OCCSC(F)(F)F
InChIInChI=1S/C12H11F3O3S/c13-12(14,15)19-8-7-18-10-4-2-1-3-9(10)5-6-11(16)17/h1-6H,7-8H2,(H,16,17)/b6-5+
InChIKeyXBKREDWYIKGJBH-AATRIKPKSA-N
MW292.28 g/mol
LogP3.42
Rot. Bonds6

About (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 116616499) has the molecular formula C12H11F3O3S and a molecular weight of 292.28 g/mol. Its IUPAC name is (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID116616499
Molecular FormulaC12H11F3O3S
Molecular Weight292.28 g/mol
Exact Mass292.04
IUPAC Name(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1OCCSC(F)(F)F
InChIInChI=1S/C12H11F3O3S/c13-12(14,15)19-8-7-18-10-4-2-1-3-9(10)5-6-11(16)17/h1-6H,7-8H2,(H,16,17)/b6-5+
InChIKeyXBKREDWYIKGJBH-AATRIKPKSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (CID 116616499) is (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1OCCSC(F)(F)F.
What is the InChIKey of (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is XBKREDWYIKGJBH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11F3O3S/c13-12(14,15)19-8-7-18-10-4-2-1-3-9(10)5-6-11(16)17/h1-6H,7-8H2,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 292.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116616499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).