(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

C16H15NO6S — CID 7849226

IUPAC(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-11-7-8-13(24(2,21)22)9-14(11)16(18)23-10-12-5-3-4-6-15(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySOCJDIFKQCGVHS-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.66
Rot. Bonds5

About (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849226) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849226
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-11-7-8-13(24(2,21)22)9-14(11)16(18)23-10-12-5-3-4-6-15(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySOCJDIFKQCGVHS-UHFFFAOYSA-N
XLogP2.66
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.66
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 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 37135590
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate (CID 7849226) is (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is SOCJDIFKQCGVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-11-7-8-13(24(2,21)22)9-14(11)16(18)23-10-12-5-3-4-6-15(12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 349.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).