methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate

C17H15NO6S — CID 7992365

IUPACmethyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6S/c1-23-17(20)13-8-6-12(7-9-13)10-24-16(19)11-25-15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3
InChIKeyZXJOOJCKCFGDIZ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.22
Rot. Bonds7

About methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate

methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate (PubChem CID 7992365) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
PubChem CID7992365
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Namemethyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6S/c1-23-17(20)13-8-6-12(7-9-13)10-24-16(19)11-25-15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3
InChIKeyZXJOOJCKCFGDIZ-UHFFFAOYSA-N
XLogP3.22
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.22
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-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate (CID 7992365) is methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate?
The InChIKey is ZXJOOJCKCFGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-23-17(20)13-8-6-12(7-9-13)10-24-16(19)11-25-15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate?
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate has a molecular weight of 361.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate is sourced from PubChem (CID 7992365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).