(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate

C16H15NO6S — CID 8856237

IUPAC(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-2-24(21,22)15-10-6-4-8-13(15)16(18)23-11-12-7-3-5-9-14(12)17(19)20/h3-10H,2,11H2,1H3
InChIKeyDPOIXZGKQVSLPB-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.75
Rot. Bonds6

About (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate

(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate (PubChem CID 8856237) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
PubChem CID8856237
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-2-24(21,22)15-10-6-4-8-13(15)16(18)23-11-12-7-3-5-9-14(12)17(19)20/h3-10H,2,11H2,1H3
InChIKeyDPOIXZGKQVSLPB-UHFFFAOYSA-N
XLogP2.75
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
CID 8855768
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate?
The IUPAC name of (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate (CID 8856237) is (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate?
The InChIKey is DPOIXZGKQVSLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-2-24(21,22)15-10-6-4-8-13(15)16(18)23-11-12-7-3-5-9-14(12)17(19)20/h3-10H,2,11H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate?
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate has a molecular weight of 349.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8856237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).