methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate

C16H15NO6S — CID 1473502

IUPACmethyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO6S/c1-11-6-8-12(9-7-11)24(21,22)10-14-13(16(18)23-2)4-3-5-15(14)17(19)20/h3-9H,10H2,1-2H3
InChIKeyFOSOLKNODPTFTE-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate

methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate (PubChem CID 1473502) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate
PubChem CID1473502
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO6S/c1-11-6-8-12(9-7-11)24(21,22)10-14-13(16(18)23-2)4-3-5-15(14)17(19)20/h3-9H,10H2,1-2H3
InChIKeyFOSOLKNODPTFTE-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate (CID 1473502) is methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate?
The InChIKey is FOSOLKNODPTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-11-6-8-12(9-7-11)24(21,22)10-14-13(16(18)23-2)4-3-5-15(14)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate?
methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate 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 methyl 2-[(4-methylphenyl)sulfonylmethyl]-3-nitrobenzoate is sourced from PubChem (CID 1473502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).