[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate

C15H25NO6SSi — CID 140809704

IUPAC[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc([N+](=O)[O-])c1COS(C)(=O)=O
InChIInChI=1S/C15H25NO6SSi/c1-15(2,3)24(5,6)22-10-12-8-7-9-14(16(17)18)13(12)11-21-23(4,19)20/h7-9H,10-11H2,1-6H3
InChIKeyYYVMZLBBTFRVOV-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.59
Rot. Bonds7

About [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate (PubChem CID 140809704) has the molecular formula C15H25NO6SSi and a molecular weight of 375.52 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate
PubChem CID140809704
Molecular FormulaC15H25NO6SSi
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc([N+](=O)[O-])c1COS(C)(=O)=O
InChIInChI=1S/C15H25NO6SSi/c1-15(2,3)24(5,6)22-10-12-8-7-9-14(16(17)18)13(12)11-21-23(4,19)20/h7-9H,10-11H2,1-6H3
InChIKeyYYVMZLBBTFRVOV-UHFFFAOYSA-N
XLogP3.59
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.59
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

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroaniline
CID 59232424
tert-butyl-dimethyl-[(2-nitro-5-propoxyphenyl)methoxy]silane
CID 171727294
[2-(2-bromoethyl)-4-nitrophenyl]methoxy-tert-butyl-dimethylsilane
CID 167525353
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
tert-butyl-dimethyl-[(4-methylsulfonylphenyl)methoxy]silane;carbon dioxide
CID 162121800
N-[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-methylbenzenesulfonamide
CID 175702586
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide
CID 132575113
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 168863395
3-[(2-ethyl-6-nitrophenyl)methoxy]-2-methylpyridine
CID 144784299
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
(2,6-dinitrophenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
CID 22708913

Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate?
The IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate (CID 140809704) is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate?
The canonical SMILES for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)OCc1cccc([N+](=O)[O-])c1COS(C)(=O)=O.
What is the InChIKey of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate?
The InChIKey is YYVMZLBBTFRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6SSi/c1-15(2,3)24(5,6)22-10-12-8-7-9-14(16(17)18)13(12)11-21-23(4,19)20/h7-9H,10-11H2,1-6H3.
What are the key properties of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate?
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate has a molecular weight of 375.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrophenyl]methyl methanesulfonate is sourced from PubChem (CID 140809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).