methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate

C15H13NO6S — CID 1473503

IUPACmethyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO6S/c1-22-15(17)12-8-5-9-14(16(18)19)13(12)10-23(20,21)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyCWGQFYWENLTPMS-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate

methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate (PubChem CID 1473503) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
PubChem CID1473503
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO6S/c1-22-15(17)12-8-5-9-14(16(18)19)13(12)10-23(20,21)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyCWGQFYWENLTPMS-UHFFFAOYSA-N
XLogP2.36
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.36
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-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate (CID 1473503) is methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate?
The InChIKey is CWGQFYWENLTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-22-15(17)12-8-5-9-14(16(18)19)13(12)10-23(20,21)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate?
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate has a molecular weight of 335.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate is sourced from PubChem (CID 1473503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).