methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate

C10H6F3NO3S — CID 134647653

IUPACmethyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(SC(F)(F)F)cc1O
InChIInChI=1S/C10H6F3NO3S/c1-17-9(16)6-2-5(4-14)8(3-7(6)15)18-10(11,12)13/h2-3,15H,1H3
InChIKeyCAKDEOKMTYRMPN-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.66
Rot. Bonds2

About methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate

methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647653) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134647653
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Namemethyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(SC(F)(F)F)cc1O
InChIInChI=1S/C10H6F3NO3S/c1-17-9(16)6-2-5(4-14)8(3-7(6)15)18-10(11,12)13/h2-3,15H,1H3
InChIKeyCAKDEOKMTYRMPN-UHFFFAOYSA-N
XLogP2.66
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 5-cyano-3-hydroxy-2-(trifluoromethylsulfanyl)benzoate
CID 134647740

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate (CID 134647653) is methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(C#N)c(SC(F)(F)F)cc1O.
What is the InChIKey of methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is CAKDEOKMTYRMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-17-9(16)6-2-5(4-14)8(3-7(6)15)18-10(11,12)13/h2-3,15H,1H3.
What are the key properties of methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate?
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 277.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).