[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C17H15NO6S — CID 7132048

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6S/c1-23-16-5-3-2-4-14(16)15(19)10-24-17(20)11-25-13-8-6-12(7-9-13)18(21)22/h2-9H,10-11H2,1H3
InChIKeyHGPAOZCRELTXJB-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.12
Rot. Bonds8

About [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132048) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132048
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6S/c1-23-16-5-3-2-4-14(16)15(19)10-24-17(20)11-25-13-8-6-12(7-9-13)18(21)22/h2-9H,10-11H2,1H3
InChIKeyHGPAOZCRELTXJB-UHFFFAOYSA-N
XLogP3.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.12
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

[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132306
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyphenoxy)acetate
CID 23988615
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 30779612

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132048) is [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is COc1ccccc1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is HGPAOZCRELTXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-23-16-5-3-2-4-14(16)15(19)10-24-17(20)11-25-13-8-6-12(7-9-13)18(21)22/h2-9H,10-11H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 361.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).