ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate

C19H19NO6S — CID 2948872

IUPACethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)CCSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6S/c1-2-25-19(22)15-5-3-14(4-6-15)13-26-18(21)11-12-27-17-9-7-16(8-10-17)20(23)24/h3-10H,2,11-13H2,1H3
InChIKeyBZAVYNSTJIRLCV-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.00
Rot. Bonds9

About ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate

ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate (PubChem CID 2948872) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
PubChem CID2948872
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Nameethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)CCSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6S/c1-2-25-19(22)15-5-3-14(4-6-15)13-26-18(21)11-12-27-17-9-7-16(8-10-17)20(23)24/h3-10H,2,11-13H2,1H3
InChIKeyBZAVYNSTJIRLCV-UHFFFAOYSA-N
XLogP4.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.00
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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Related Compounds

methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
ethyl 4-propylsulfanylbenzoate
CID 82553757
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate?
The IUPAC name of ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate (CID 2948872) is ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate is CCOC(=O)c1ccc(COC(=O)CCSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate?
The InChIKey is BZAVYNSTJIRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-25-19(22)15-5-3-14(4-6-15)13-26-18(21)11-12-27-17-9-7-16(8-10-17)20(23)24/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate?
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate has a molecular weight of 389.43 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate is sourced from PubChem (CID 2948872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).