methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate

C9H6F4O2S — CID 143638703

IUPACmethyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(SF)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F4O2S/c1-15-8(14)5-2-3-7(16-13)6(4-5)9(10,11)12/h2-4H,1H3
InChIKeyKGQVMEIANZHADH-UHFFFAOYSA-N
MW254.20 g/mol
LogP3.47
Rot. Bonds2

About methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate

methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate (PubChem CID 143638703) has the molecular formula C9H6F4O2S and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
PubChem CID143638703
Molecular FormulaC9H6F4O2S
Molecular Weight254.20 g/mol
Exact Mass254.00
IUPAC Namemethyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(SF)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F4O2S/c1-15-8(14)5-2-3-7(16-13)6(4-5)9(10,11)12/h2-4H,1H3
InChIKeyKGQVMEIANZHADH-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
CID 145169423
CID 145169423
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate (CID 143638703) is methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(SF)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate?
The InChIKey is KGQVMEIANZHADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2S/c1-15-8(14)5-2-3-7(16-13)6(4-5)9(10,11)12/h2-4H,1H3.
What are the key properties of methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate?
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate has a molecular weight of 254.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 143638703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).