(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate

C15H17NO5SSi — CID 122380054

IUPAC(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5SSi/c1-23(2,3)15-7-5-4-6-14(15)21-22(19,20)13-10-8-12(9-11-13)16(17)18/h4-11H,1-3H3
InChIKeyFUHQITNDYBOEMN-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.91
Rot. Bonds5

About (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate

(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate (PubChem CID 122380054) has the molecular formula C15H17NO5SSi and a molecular weight of 351.46 g/mol. Its IUPAC name is (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
PubChem CID122380054
Molecular FormulaC15H17NO5SSi
Molecular Weight351.46 g/mol
Exact Mass351.06
IUPAC Name(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5SSi/c1-23(2,3)15-7-5-4-6-14(15)21-22(19,20)13-10-8-12(9-11-13)16(17)18/h4-11H,1-3H3
InChIKeyFUHQITNDYBOEMN-UHFFFAOYSA-N
XLogP2.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 2,4-dinitrobenzenesulfonate
CID 139192155
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
CID 87666959
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
CID 51528201
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189

Frequently Asked Questions

What is the IUPAC name of (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate?
The IUPAC name of (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate (CID 122380054) is (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate is C[Si](C)(C)c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate?
The InChIKey is FUHQITNDYBOEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5SSi/c1-23(2,3)15-7-5-4-6-14(15)21-22(19,20)13-10-8-12(9-11-13)16(17)18/h4-11H,1-3H3.
What are the key properties of (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate?
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate has a molecular weight of 351.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trimethylsilylphenyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 122380054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).