methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate

C10H13NO5S — CID 139246292

IUPACmethyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H13NO5S/c1-6-5-7(2)10(17(14,15)16-4)8(3)9(6)11(12)13/h5H,1-4H3
InChIKeyODVNXTMZXWTWDH-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.86
Rot. Bonds3

About methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate

methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate (PubChem CID 139246292) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namemethyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
PubChem CID139246292
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Namemethyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H13NO5S/c1-6-5-7(2)10(17(14,15)16-4)8(3)9(6)11(12)13/h5H,1-4H3
InChIKeyODVNXTMZXWTWDH-UHFFFAOYSA-N
XLogP1.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246300
methyl 2,3,5,6-tetramethylbenzenesulfonate
CID 13310201
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
CID 106441772
methyl 2-methoxy-3,4,6-trimethylbenzenesulfonate
CID 89257306
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The IUPAC name of methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate (CID 139246292) is methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate.
What is the SMILES notation for methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The canonical SMILES for methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate is COS(=O)(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The InChIKey is ODVNXTMZXWTWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-6-5-7(2)10(17(14,15)16-4)8(3)9(6)11(12)13/h5H,1-4H3.
What are the key properties of methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate has a molecular weight of 259.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 139246292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).