(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate

C16H15NO6S — CID 41238319

IUPAC(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6S/c1-24(21,22)11-12-6-8-13(9-7-12)16(18)23-10-14-4-2-3-5-15(14)17(19)20/h2-9H,10-11H2,1H3
InChIKeyHQNNEYOOXGGBKH-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.50
Rot. Bonds6

About (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate

(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 41238319) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID41238319
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6S/c1-24(21,22)11-12-6-8-13(9-7-12)16(18)23-10-14-4-2-3-5-15(14)17(19)20/h2-9H,10-11H2,1H3
InChIKeyHQNNEYOOXGGBKH-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl carbamate
CID 21490181
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate (CID 41238319) is (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is HQNNEYOOXGGBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-24(21,22)11-12-6-8-13(9-7-12)16(18)23-10-14-4-2-3-5-15(14)17(19)20/h2-9H,10-11H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 349.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 41238319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).