methyl 5-methylsulfonyl-2-nitrobenzoate

C9H9NO6S — CID 58967438

IUPACmethyl 5-methylsulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-16-9(11)7-5-6(17(2,14)15)3-4-8(7)10(12)13/h3-5H,1-2H3
InChIKeyYNZMZUKGZSTLOM-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.78
Rot. Bonds3

About methyl 5-methylsulfonyl-2-nitrobenzoate

methyl 5-methylsulfonyl-2-nitrobenzoate (PubChem CID 58967438) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-nitrobenzoate
PubChem CID58967438
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Namemethyl 5-methylsulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-16-9(11)7-5-6(17(2,14)15)3-4-8(7)10(12)13/h3-5H,1-2H3
InChIKeyYNZMZUKGZSTLOM-UHFFFAOYSA-N
XLogP0.78
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.78
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

methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-nitrobenzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-nitrobenzoate (CID 58967438) is methyl 5-methylsulfonyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-nitrobenzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-methylsulfonyl-2-nitrobenzoate?
The InChIKey is YNZMZUKGZSTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-16-9(11)7-5-6(17(2,14)15)3-4-8(7)10(12)13/h3-5H,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-2-nitrobenzoate?
methyl 5-methylsulfonyl-2-nitrobenzoate has a molecular weight of 259.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-nitrobenzoate is sourced from PubChem (CID 58967438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).