methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate

C32H28BrF9O7S2 — CID 160621454

IUPACmethyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)C(S)c1ccc(C(F)(F)F)cc1.COC(=O)C(SC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3S.C10H8BrF3O2.C10H9F3O2S/c1-7(16)19-10(11(17)18-2)8-3-5-9(6-4-8)12(13,14)15;1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)8(16)6-2-4-7(5-3-6)10(11,12)13/h3-6,10H,1-2H3;2-5,8H,1H3;2-5,8,16H,1H3
InChIKeyRGTGUYPQVZIUPD-UHFFFAOYSA-N
MW839.59 g/mol
LogP9.36
Rot. Bonds7

About methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 160621454) has the molecular formula C32H28BrF9O7S2 and a molecular weight of 839.59 g/mol. Its IUPAC name is methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID160621454
Molecular FormulaC32H28BrF9O7S2
Molecular Weight839.59 g/mol
Exact Mass838.03
IUPAC Namemethyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)C(S)c1ccc(C(F)(F)F)cc1.COC(=O)C(SC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3S.C10H8BrF3O2.C10H9F3O2S/c1-7(16)19-10(11(17)18-2)8-3-5-9(6-4-8)12(13,14)15;1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)8(16)6-2-4-7(5-3-6)10(11,12)13/h3-6,10H,1-2H3;2-5,8H,1H3;2-5,8,16H,1H3
InChIKeyRGTGUYPQVZIUPD-UHFFFAOYSA-N
XLogP9.36
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.59
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate 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

Methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157439780
Ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate
CID 51349998
(5-Methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate
CID 157063889
Ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate
CID 157287082
(5-Hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;hexyl 5-bromo-5-phenylpentanoate;methane;2-propan-2-ylsulfanylpropane;tetrafluoroborate
CID 157769665
(5-Methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium;methyl 5-bromo-5-phenylpentanoate;2-methylsulfanylpropane;tetrafluoroborate
CID 161787276
Ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate
CID 51349996

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate (CID 160621454) is methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)C(S)c1ccc(C(F)(F)F)cc1.COC(=O)C(SC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is RGTGUYPQVZIUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3S.C10H8BrF3O2.C10H9F3O2S/c1-7(16)19-10(11(17)18-2)8-3-5-9(6-4-8)12(13,14)15;1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)8(16)6-2-4-7(5-3-6)10(11,12)13/h3-6,10H,1-2H3;2-5,8H,1H3;2-5,8,16H,1H3.
What are the key properties of methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 839.59 g/mol, XLogP of 9.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 160621454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).