[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate

C18H23NO6SSi — CID 87377213

IUPAC[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23NO6SSi/c1-18(2,3)27(4,5)25-16-11-9-15(10-12-16)24-26(22,23)17-8-6-7-14(13-17)19(20)21/h6-13H,1-5H3
InChIKeyJDZUYZFBUXEWSU-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.75
Rot. Bonds6

About [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate

[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate (PubChem CID 87377213) has the molecular formula C18H23NO6SSi and a molecular weight of 409.54 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
PubChem CID87377213
Molecular FormulaC18H23NO6SSi
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23NO6SSi/c1-18(2,3)27(4,5)25-16-11-9-15(10-12-16)24-26(22,23)17-8-6-7-14(13-17)19(20)21/h6-13H,1-5H3
InChIKeyJDZUYZFBUXEWSU-UHFFFAOYSA-N
XLogP4.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 55418486
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate (CID 87377213) is [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate?
The InChIKey is JDZUYZFBUXEWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6SSi/c1-18(2,3)27(4,5)25-16-11-9-15(10-12-16)24-26(22,23)17-8-6-7-14(13-17)19(20)21/h6-13H,1-5H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate?
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate has a molecular weight of 409.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 87377213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).