methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate

C10H9F3O2S — CID 68684094

IUPACmethyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c1-15-9(14)7-3-2-4-8(5-7)16-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyZXKJWDVUHMJFIG-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.13
Rot. Bonds3

About methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate

methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate (PubChem CID 68684094) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
PubChem CID68684094
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Namemethyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c1-15-9(14)7-3-2-4-8(5-7)16-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyZXKJWDVUHMJFIG-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
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methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
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CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
azane;dimethyl benzene-1,3-dicarboxylate;hydron
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methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate (CID 68684094) is methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate is COC(=O)c1cccc(SCC(F)(F)F)c1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate?
The InChIKey is ZXKJWDVUHMJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-15-9(14)7-3-2-4-8(5-7)16-6-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate?
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate has a molecular weight of 250.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate is sourced from PubChem (CID 68684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).