methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate

C17H12F3NO6S — CID 126697304

IUPACmethyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccccc1Sc1cc(C(F)(F)F)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO6S/c1-26-15(22)9-5-3-4-6-13(9)28-14-8-11(17(18,19)20)10(16(23)27-2)7-12(14)21(24)25/h3-8H,1-2H3
InChIKeyOZZZWSWBULJKFR-UHFFFAOYSA-N
MW415.35 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate

methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate (PubChem CID 126697304) has the molecular formula C17H12F3NO6S and a molecular weight of 415.35 g/mol. Its IUPAC name is methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate
PubChem CID126697304
Molecular FormulaC17H12F3NO6S
Molecular Weight415.35 g/mol
Exact Mass415.03
IUPAC Namemethyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccccc1Sc1cc(C(F)(F)F)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO6S/c1-26-15(22)9-5-3-4-6-13(9)28-14-8-11(17(18,19)20)10(16(23)27-2)7-12(14)21(24)25/h3-8H,1-2H3
InChIKeyOZZZWSWBULJKFR-UHFFFAOYSA-N
XLogP4.34
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate (CID 126697304) is methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate is COC(=O)c1ccccc1Sc1cc(C(F)(F)F)c(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is OZZZWSWBULJKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO6S/c1-26-15(22)9-5-3-4-6-13(9)28-14-8-11(17(18,19)20)10(16(23)27-2)7-12(14)21(24)25/h3-8H,1-2H3.
What are the key properties of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate?
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate has a molecular weight of 415.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-5-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 126697304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).