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

C12H12F3NO4S — CID 66115312

IUPACmethyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7(5-11(17)20-2)21-10-4-3-8(16(18)19)6-9(10)12(13,14)15/h3-4,6-7H,5H2,1-2H3
InChIKeySJRYPTILOGGIAW-UHFFFAOYSA-N
MW323.29 g/mol
LogP3.66
Rot. Bonds5

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

methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate (PubChem CID 66115312) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate
PubChem CID66115312
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7(5-11(17)20-2)21-10-4-3-8(16(18)19)6-9(10)12(13,14)15/h3-4,6-7H,5H2,1-2H3
InChIKeySJRYPTILOGGIAW-UHFFFAOYSA-N
XLogP3.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate?
The IUPAC name of methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate (CID 66115312) is methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate.
What is the SMILES notation for methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate?
The canonical SMILES for methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate is COC(=O)CC(C)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate?
The InChIKey is SJRYPTILOGGIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-7(5-11(17)20-2)21-10-4-3-8(16(18)19)6-9(10)12(13,14)15/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate?
methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate has a molecular weight of 323.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 66115312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).