2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid

C10H8BrF3O3S — CID 106704481

IUPAC2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3O3S/c11-8-2-1-6(3-7(8)9(15)16)18-5-17-4-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyYQIHGNOAPMIDNM-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.78
Rot. Bonds5

About 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid

2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid (PubChem CID 106704481) has the molecular formula C10H8BrF3O3S and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
PubChem CID106704481
Molecular FormulaC10H8BrF3O3S
Molecular Weight345.14 g/mol
Exact Mass343.93
IUPAC Name2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3O3S/c11-8-2-1-6(3-7(8)9(15)16)18-5-17-4-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyYQIHGNOAPMIDNM-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid (CID 106704481) is 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid is O=C(O)c1cc(SCOCC(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid?
The InChIKey is YQIHGNOAPMIDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3S/c11-8-2-1-6(3-7(8)9(15)16)18-5-17-4-10(12,13)14/h1-3H,4-5H2,(H,15,16).
What are the key properties of 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid?
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid has a molecular weight of 345.14 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid is sourced from PubChem (CID 106704481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).