2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate

C18H19NO8S — CID 2620240

IUPAC2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO8S/c1-3-25-14-5-7-15(8-6-14)26-10-11-27-18(20)13-4-9-17(28(2,23)24)16(12-13)19(21)22/h4-9,12H,3,10-11H2,1-2H3
InChIKeyIQMHISVBTWXJRO-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.63
Rot. Bonds9

About 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate

2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620240) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620240
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Name2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO8S/c1-3-25-14-5-7-15(8-6-14)26-10-11-27-18(20)13-4-9-17(28(2,23)24)16(12-13)19(21)22/h4-9,12H,3,10-11H2,1-2H3
InChIKeyIQMHISVBTWXJRO-UHFFFAOYSA-N
XLogP2.63
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate (CID 2620240) is 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate is CCOc1ccc(OCCOC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is IQMHISVBTWXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-3-25-14-5-7-15(8-6-14)26-10-11-27-18(20)13-4-9-17(28(2,23)24)16(12-13)19(21)22/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate?
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 409.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).