tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane

C29H37NO6SSi — CID 142438604

IUPACtert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
SMILESCC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C29H37NO6SSi/c1-23(36-26-20-24(22-37(5,33)34)19-25(21-26)30(31)32)13-12-18-35-38(29(2,3)4,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,19-21,23H,12-13,18,22H2,1-5H3
InChIKeySLAFCFJBMQBITM-UHFFFAOYSA-N
MW555.77 g/mol
LogP5.26
Rot. Bonds12

About tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane

tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane (PubChem CID 142438604) has the molecular formula C29H37NO6SSi and a molecular weight of 555.77 g/mol. Its IUPAC name is tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
PubChem CID142438604
Molecular FormulaC29H37NO6SSi
Molecular Weight555.77 g/mol
Exact Mass555.21
IUPAC Nametert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
SMILESCC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C29H37NO6SSi/c1-23(36-26-20-24(22-37(5,33)34)19-25(21-26)30(31)32)13-12-18-35-38(29(2,3)4,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,19-21,23H,12-13,18,22H2,1-5H3
InChIKeySLAFCFJBMQBITM-UHFFFAOYSA-N
XLogP5.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3S)-3-[3-(methylsulfinylmethyl)-5-nitrophenoxy]butoxy]-diphenylsilane
CID 172547740
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 172547749
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
2,2-bis(hydroxymethyl)propane-1,3-diol;tert-butyl-[tert-butyl(diphenyl)silyl]oxy-diphenylsilane;tris(nitric acid)
CID 173143154
tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane (CID 142438604) is tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane is CC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1cc(CS(C)(=O)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The InChIKey is SLAFCFJBMQBITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6SSi/c1-23(36-26-20-24(22-37(5,33)34)19-25(21-26)30(31)32)13-12-18-35-38(29(2,3)4,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,19-21,23H,12-13,18,22H2,1-5H3.
What are the key properties of tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane has a molecular weight of 555.77 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane is sourced from PubChem (CID 142438604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).