3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid

C11H10BrF3O4S — CID 116616068

IUPAC3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C11H10BrF3O4S/c1-18-8-5-6(10(16)17)4-7(12)9(8)19-2-3-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyNKDCUXSIJRLOBH-UHFFFAOYSA-N
MW375.16 g/mol
LogP3.79
Rot. Bonds6

About 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid

3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid (PubChem CID 116616068) has the molecular formula C11H10BrF3O4S and a molecular weight of 375.16 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
PubChem CID116616068
Molecular FormulaC11H10BrF3O4S
Molecular Weight375.16 g/mol
Exact Mass373.94
IUPAC Name3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCSC(F)(F)F
InChIInChI=1S/C11H10BrF3O4S/c1-18-8-5-6(10(16)17)4-7(12)9(8)19-2-3-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyNKDCUXSIJRLOBH-UHFFFAOYSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 114103493
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
4-(1-amino-1-oxobutan-2-yl)oxy-3-bromo-5-methoxybenzoic acid
CID 62899490

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid (CID 116616068) is 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCCSC(F)(F)F.
What is the InChIKey of 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
The InChIKey is NKDCUXSIJRLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4S/c1-18-8-5-6(10(16)17)4-7(12)9(8)19-2-3-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid?
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid has a molecular weight of 375.16 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 116616068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).