methyl 2-methyl-4-nitrobenzenesulfonate

C8H9NO5S — CID 163476043

IUPACmethyl 2-methyl-4-nitrobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO5S/c1-6-5-7(9(10)11)3-4-8(6)15(12,13)14-2/h3-5H,1-2H3
InChIKeyCAMHIJAFGSVVJD-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-methyl-4-nitrobenzenesulfonate

methyl 2-methyl-4-nitrobenzenesulfonate (PubChem CID 163476043) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is methyl 2-methyl-4-nitrobenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-methyl-4-nitrobenzenesulfonate
PubChem CID163476043
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Namemethyl 2-methyl-4-nitrobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO5S/c1-6-5-7(9(10)11)3-4-8(6)15(12,13)14-2/h3-5H,1-2H3
InChIKeyCAMHIJAFGSVVJD-UHFFFAOYSA-N
XLogP1.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.24
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

azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-nitrobenzenesulfonate?
The IUPAC name of methyl 2-methyl-4-nitrobenzenesulfonate (CID 163476043) is methyl 2-methyl-4-nitrobenzenesulfonate.
What is the SMILES notation for methyl 2-methyl-4-nitrobenzenesulfonate?
The canonical SMILES for methyl 2-methyl-4-nitrobenzenesulfonate is COS(=O)(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-methyl-4-nitrobenzenesulfonate?
The InChIKey is CAMHIJAFGSVVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-6-5-7(9(10)11)3-4-8(6)15(12,13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methyl-4-nitrobenzenesulfonate?
methyl 2-methyl-4-nitrobenzenesulfonate has a molecular weight of 231.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-nitrobenzenesulfonate is sourced from PubChem (CID 163476043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).