methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate

C9H7F3O3S — CID 170999377

IUPACmethyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(16)4-7(6)15-9(10,11)12/h2-4,16H,1H3
InChIKeyWGOSPKHSQMCGQT-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.66
Rot. Bonds2

About methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate

methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate (PubChem CID 170999377) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
PubChem CID170999377
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Namemethyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(16)4-7(6)15-9(10,11)12/h2-4,16H,1H3
InChIKeyWGOSPKHSQMCGQT-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-sulfanyl-2-(trifluoromethoxy)benzamide
CID 170999331
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010

Frequently Asked Questions

What is the IUPAC name of methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate (CID 170999377) is methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(S)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate?
The InChIKey is WGOSPKHSQMCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(16)4-7(6)15-9(10,11)12/h2-4,16H,1H3.
What are the key properties of methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate?
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate has a molecular weight of 252.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).