2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C15H11ClF3NO3S — CID 142950719

IUPAC2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESNSc1ccc(Cl)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C15H11ClF3NO3S/c16-12-3-2-9(24-20)6-10(12)11-5-8(15(17,18)19)1-4-13(11)23-7-14(21)22/h1-6H,7,20H2,(H,21,22)
InChIKeyFMBITAUBLCSLCP-UHFFFAOYSA-N
MW377.77 g/mol
LogP4.45
Rot. Bonds5

About 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 142950719) has the molecular formula C15H11ClF3NO3S and a molecular weight of 377.77 g/mol. Its IUPAC name is 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID142950719
Molecular FormulaC15H11ClF3NO3S
Molecular Weight377.77 g/mol
Exact Mass377.01
IUPAC Name2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESNSc1ccc(Cl)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C15H11ClF3NO3S/c16-12-3-2-9(24-20)6-10(12)11-5-8(15(17,18)19)1-4-13(11)23-7-14(21)22/h1-6H,7,20H2,(H,21,22)
InChIKeyFMBITAUBLCSLCP-UHFFFAOYSA-N
XLogP4.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333643
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 142950719) is 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is NSc1ccc(Cl)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is FMBITAUBLCSLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S/c16-12-3-2-9(24-20)6-10(12)11-5-8(15(17,18)19)1-4-13(11)23-7-14(21)22/h1-6H,7,20H2,(H,21,22).
What are the key properties of 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 377.77 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 142950719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).