2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid

C11H11F3O3S — CID 62700951

IUPAC2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
SMILESCOCCSc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H11F3O3S/c1-17-4-5-18-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyCNGQQWLHVKYBHT-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.14
Rot. Bonds5

About 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid

2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 62700951) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
PubChem CID62700951
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
SMILESCOCCSc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H11F3O3S/c1-17-4-5-18-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyCNGQQWLHVKYBHT-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838606
2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702861
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
2-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-5-(trifluoromethyl)benzamide
CID 82942832
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
CID 63857410
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702784
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid (CID 62700951) is 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid is COCCSc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is CNGQQWLHVKYBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-17-4-5-18-9-3-2-7(11(12,13)14)6-8(9)10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid?
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 280.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62700951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).