(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

C13H13F3O3S — CID 116616511

IUPAC(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(OCCSC(F)(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13F3O3S/c1-9-2-4-11(10(8-9)3-5-12(17)18)19-6-7-20-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b5-3+
InChIKeyXUGLHHPNIZICQW-HWKANZROSA-N
MW306.31 g/mol
LogP3.72
Rot. Bonds6

About (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 116616511) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID116616511
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(OCCSC(F)(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13F3O3S/c1-9-2-4-11(10(8-9)3-5-12(17)18)19-6-7-20-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b5-3+
InChIKeyXUGLHHPNIZICQW-HWKANZROSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.72
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-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616499
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (CID 116616511) is (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is Cc1ccc(OCCSC(F)(F)F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is XUGLHHPNIZICQW-HWKANZROSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-9-2-4-11(10(8-9)3-5-12(17)18)19-6-7-20-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116616511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).