(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate

C16H17NO5S — CID 35296433

IUPAC(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C16H17NO5S/c1-10-8-9-11(2)16(12(10)3)22-23(20,21)15-7-5-6-14(13(15)4)17(18)19/h5-9H,1-4H3
InChIKeyOIQNPKHIZFKXIR-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.60
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate

(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35296433) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
PubChem CID35296433
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C16H17NO5S/c1-10-8-9-11(2)16(12(10)3)22-23(20,21)15-7-5-6-14(13(15)4)17(18)19/h5-9H,1-4H3
InChIKeyOIQNPKHIZFKXIR-UHFFFAOYSA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.60
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

2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
[2-nitro-6-(trifluoromethyl)phenyl] 4-methoxy-2-methylbenzenesulfonate
CID 172716412
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate (CID 35296433) is (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate is Cc1ccc(C)c(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is OIQNPKHIZFKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-10-8-9-11(2)16(12(10)3)22-23(20,21)15-7-5-6-14(13(15)4)17(18)19/h5-9H,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate?
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 335.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35296433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).