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

C13H13F3O4S — CID 116616505

IUPAC(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCSC(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-10-4-2-3-9(5-6-11(17)18)12(10)20-7-8-21-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyISYKANFORLINKD-AATRIKPKSA-N
MW322.30 g/mol
LogP3.42
Rot. Bonds7

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

(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 116616505) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID116616505
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCSC(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-10-4-2-3-9(5-6-11(17)18)12(10)20-7-8-21-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyISYKANFORLINKD-AATRIKPKSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616499
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid (CID 116616505) is (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is COc1cccc(/C=C/C(=O)O)c1OCCSC(F)(F)F.
What is the InChIKey of (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ISYKANFORLINKD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-10-4-2-3-9(5-6-11(17)18)12(10)20-7-8-21-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 322.30 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116616505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).