tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane

C28H35NO5SSi — CID 172547740

IUPACtert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane
SMILESC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO5SSi/c1-22(34-25-19-23(21-35(5)32)18-24(20-25)29(30)31)16-17-33-36(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,18-20,22H,16-17,21H2,1-5H3/t22-,35?/m0/s1
InChIKeyPLOBTTVOMKCJNW-DAJKIOHCSA-N
MW525.74 g/mol
LogP5.21
Rot. Bonds11

About tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane

tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane (PubChem CID 172547740) has the molecular formula C28H35NO5SSi and a molecular weight of 525.74 g/mol. Its IUPAC name is tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane
PubChem CID172547740
Molecular FormulaC28H35NO5SSi
Molecular Weight525.74 g/mol
Exact Mass525.20
IUPAC Nametert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane
SMILESC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO5SSi/c1-22(34-25-19-23(21-35(5)32)18-24(20-25)29(30)31)16-17-33-36(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,18-20,22H,16-17,21H2,1-5H3/t22-,35?/m0/s1
InChIKeyPLOBTTVOMKCJNW-DAJKIOHCSA-N
XLogP5.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.21
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'}

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Related Compounds

tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 142438604
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
4-[tert-butyl(diphenyl)silyl]oxy-2-dimethoxyphosphorylbutanoic acid
CID 71561246
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
2,2-bis(hydroxymethyl)propane-1,3-diol;tert-butyl-[tert-butyl(diphenyl)silyl]oxy-diphenylsilane;tris(nitric acid)
CID 173143154
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane (CID 172547740) is tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane is C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane?
The InChIKey is PLOBTTVOMKCJNW-DAJKIOHCSA-N. The full InChI is InChI=1S/C28H35NO5SSi/c1-22(34-25-19-23(21-35(5)32)18-24(20-25)29(30)31)16-17-33-36(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,18-20,22H,16-17,21H2,1-5H3/t22-,35?/m0/s1.
What are the key properties of tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane?
tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane has a molecular weight of 525.74 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane is sourced from PubChem (CID 172547740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).