methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate

C17H14F3NO4S — CID 69108209

IUPACmethyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)8-9-26-15-10-12(4-7-14(15)21(23)24)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyWBVCCNNWZBJYIK-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.94
Rot. Bonds6

About methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate

methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate (PubChem CID 69108209) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
PubChem CID69108209
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Namemethyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3NO4S/c1-25-16(22)8-9-26-15-10-12(4-7-14(15)21(23)24)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyWBVCCNNWZBJYIK-UHFFFAOYSA-N
XLogP4.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(5-methyl-2-nitrophenylthio)acetate
CID 18952085
Methyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 699481
1-Fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene
CID 68659329
Methyl 3-{[4-amino-4'-(trifluoromethyl)-3-biphenylyl]thio}propanoate
CID 69108273
2-[[2-Nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
CID 69108285
1-Fluoro-5-nitro-4-propylsulfanyl-2-[2-(trifluoromethyl)phenyl]benzene
CID 69621082
Ethyl ({[4-nitro-4'-(trifluoromethyl)-3-biphenylyl]methyl}thio)acetate
CID 86621664
1-Fluoro-5-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 169034305
(3-methoxy-3-oxopropyl)-(4-methylphenyl)-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 176422787
Benzyl 2-nitro-5-(trifluoromethyl)phenyl sulfide
CID 1485574
Methyl 2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 19261638
Methyl 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 64263547

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate (CID 69108209) is methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate is COC(=O)CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
The InChIKey is WBVCCNNWZBJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-25-16(22)8-9-26-15-10-12(4-7-14(15)21(23)24)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate?
methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate has a molecular weight of 385.36 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 69108209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).