methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate

C15H13NO7S — CID 31584988

IUPACmethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO7S/c1-21-14(17)10-5-6-22-13(10)8-23-15(18)11-7-9(24-2)3-4-12(11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyYLEBCTRPFLQTSP-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate

methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate (PubChem CID 31584988) has the molecular formula C15H13NO7S and a molecular weight of 351.34 g/mol. Its IUPAC name is methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate
PubChem CID31584988
Molecular FormulaC15H13NO7S
Molecular Weight351.34 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO7S/c1-21-14(17)10-5-6-22-13(10)8-23-15(18)11-7-9(24-2)3-4-12(11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyYLEBCTRPFLQTSP-UHFFFAOYSA-N
XLogP3.05
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27004830
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005286
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate (CID 31584988) is methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate is COC(=O)c1ccoc1COC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate?
The InChIKey is YLEBCTRPFLQTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7S/c1-21-14(17)10-5-6-22-13(10)8-23-15(18)11-7-9(24-2)3-4-12(11)16(19)20/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate?
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate is sourced from PubChem (CID 31584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).