methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate

C10H9F3O3S — CID 150648981

IUPACmethyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(O)c(C)c1S
InChIInChI=1S/C10H9F3O3S/c1-4-7(14)6(10(11,12)13)3-5(8(4)17)9(15)16-2/h3,14,17H,1-2H3
InChIKeyJBLUNCKIBMBOOZ-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.79
Rot. Bonds1

About methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate

methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate (PubChem CID 150648981) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate
PubChem CID150648981
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Namemethyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(O)c(C)c1S
InChIInChI=1S/C10H9F3O3S/c1-4-7(14)6(10(11,12)13)3-5(8(4)17)9(15)16-2/h3,14,17H,1-2H3
InChIKeyJBLUNCKIBMBOOZ-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
CID 156755055
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate (CID 150648981) is methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(O)c(C)c1S.
What is the InChIKey of methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate?
The InChIKey is JBLUNCKIBMBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-4-7(14)6(10(11,12)13)3-5(8(4)17)9(15)16-2/h3,14,17H,1-2H3.
What are the key properties of methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate?
methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate has a molecular weight of 266.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 150648981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).