4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid

C10H8F3IO3S — CID 114103493

IUPAC4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(I)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C10H8F3IO3S/c11-10(12,13)18-4-3-17-8-5-6(9(15)16)1-2-7(8)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYMQLYAVJVDPRSH-UHFFFAOYSA-N
MW392.14 g/mol
LogP3.62
Rot. Bonds5

About 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid

4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid (PubChem CID 114103493) has the molecular formula C10H8F3IO3S and a molecular weight of 392.14 g/mol. Its IUPAC name is 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
PubChem CID114103493
Molecular FormulaC10H8F3IO3S
Molecular Weight392.14 g/mol
Exact Mass391.92
IUPAC Name4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(I)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C10H8F3IO3S/c11-10(12,13)18-4-3-17-8-5-6(9(15)16)1-2-7(8)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYMQLYAVJVDPRSH-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3-propoxybenzoic acid
CID 68960644
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616499
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 114103502
4-hexoxy-3-iodobenzoic acid
CID 44828901
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
CID 164792026

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid (CID 114103493) is 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid is O=C(O)c1ccc(I)c(OCCSC(F)(F)F)c1.
What is the InChIKey of 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The InChIKey is YMQLYAVJVDPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO3S/c11-10(12,13)18-4-3-17-8-5-6(9(15)16)1-2-7(8)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid has a molecular weight of 392.14 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 114103493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).