methyl 3-methylsulfonyl-5-nitrobenzoate

C9H9NO6S — CID 43449009

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

About methyl 3-methylsulfonyl-5-nitrobenzoate

methyl 3-methylsulfonyl-5-nitrobenzoate (PubChem CID 43449009) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-5-nitrobenzoate
PubChem CID43449009
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Namemethyl 3-methylsulfonyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9NO6S/c1-16-9(11)6-3-7(10(12)13)5-8(4-6)17(2,14)15/h3-5H,1-2H3
InChIKeyGMIGFHIVYKZHBH-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-5-nitrobenzoate?
The IUPAC name of methyl 3-methylsulfonyl-5-nitrobenzoate (CID 43449009) is methyl 3-methylsulfonyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-methylsulfonyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyl-5-nitrobenzoate?
The InChIKey is GMIGFHIVYKZHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-16-9(11)6-3-7(10(12)13)5-8(4-6)17(2,14)15/h3-5H,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-5-nitrobenzoate?
methyl 3-methylsulfonyl-5-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 3-methylsulfonyl-5-nitrobenzoate is sourced from PubChem (CID 43449009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).