methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate

C12H13NO6S — CID 722902

IUPACmethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)CCSc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6S/c1-18-11(14)5-6-20-10-4-3-8(12(15)19-2)7-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyXYRFGRPUSVXKBF-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate

methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate (PubChem CID 722902) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
PubChem CID722902
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)CCSc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6S/c1-18-11(14)5-6-20-10-4-3-8(12(15)19-2)7-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyXYRFGRPUSVXKBF-UHFFFAOYSA-N
XLogP2.04
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.04
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-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate (CID 722902) is methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate is COC(=O)CCSc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate?
The InChIKey is XYRFGRPUSVXKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-18-11(14)5-6-20-10-4-3-8(12(15)19-2)7-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate?
methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate has a molecular weight of 299.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 722902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).