methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate

C16H12FNO6S — CID 69044617

IUPACmethyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C16H12FNO6S/c1-23-15(19)11-7-9(17)3-5-13(11)25-14-6-4-10(18(21)22)8-12(14)16(20)24-2/h3-8H,1-2H3
InChIKeyBYHWIRZFKWMVRY-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate

methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate (PubChem CID 69044617) has the molecular formula C16H12FNO6S and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate
PubChem CID69044617
Molecular FormulaC16H12FNO6S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Namemethyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C16H12FNO6S/c1-23-15(19)11-7-9(17)3-5-13(11)25-14-6-4-10(18(21)22)8-12(14)16(20)24-2/h3-8H,1-2H3
InChIKeyBYHWIRZFKWMVRY-UHFFFAOYSA-N
XLogP3.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.46
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 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate (CID 69044617) is methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate is COC(=O)c1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate?
The InChIKey is BYHWIRZFKWMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO6S/c1-23-15(19)11-7-9(17)3-5-13(11)25-14-6-4-10(18(21)22)8-12(14)16(20)24-2/h3-8H,1-2H3.
What are the key properties of methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate?
methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate has a molecular weight of 365.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-2-methoxycarbonylphenyl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 69044617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).