(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate

C15H16N2O7SSi — CID 139192155

IUPAC(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O7SSi/c1-26(2,3)15-7-5-4-6-13(15)24-25(22,23)14-9-8-11(16(18)19)10-12(14)17(20)21/h4-10H,1-3H3
InChIKeyAIYWDANYPOTFTR-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.82
Rot. Bonds6

About (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate

(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate (PubChem CID 139192155) has the molecular formula C15H16N2O7SSi and a molecular weight of 396.45 g/mol. Its IUPAC name is (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
PubChem CID139192155
Molecular FormulaC15H16N2O7SSi
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O7SSi/c1-26(2,3)15-7-5-4-6-13(15)24-25(22,23)14-9-8-11(16(18)19)10-12(14)17(20)21/h4-10H,1-3H3
InChIKeyAIYWDANYPOTFTR-UHFFFAOYSA-N
XLogP2.82
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate
CID 14460440
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597

Frequently Asked Questions

What is the IUPAC name of (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate?
The IUPAC name of (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate (CID 139192155) is (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate?
The canonical SMILES for (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate is C[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate?
The InChIKey is AIYWDANYPOTFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7SSi/c1-26(2,3)15-7-5-4-6-13(15)24-25(22,23)14-9-8-11(16(18)19)10-12(14)17(20)21/h4-10H,1-3H3.
What are the key properties of (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate?
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate has a molecular weight of 396.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 139192155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).