methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate

C9H7F3O3S — CID 170999373

IUPACmethyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)cc1S
InChIInChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(4-7(6)16)15-9(10,11)12/h2-4,16H,1H3
InChIKeyNQFHAHNQLCHNPT-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.66
Rot. Bonds2

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

methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate (PubChem CID 170999373) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
PubChem CID170999373
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Namemethyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)cc1S
InChIInChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(4-7(6)16)15-9(10,11)12/h2-4,16H,1H3
InChIKeyNQFHAHNQLCHNPT-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

methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
CID 170999391
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate (CID 170999373) is methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)cc1S.
What is the InChIKey of methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate?
The InChIKey is NQFHAHNQLCHNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c1-14-8(13)6-3-2-5(4-7(6)16)15-9(10,11)12/h2-4,16H,1H3.
What are the key properties of methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate?
methyl 2-sulfanyl-4-(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 2-sulfanyl-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170999373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).