tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane

C20H31F3O4SSi — CID 175328154

IUPACtert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane
SMILESCc1c(F)c(F)cc(S(=O)(=O)C2(C)CCOC(CO[Si](C)(C)C(C)(C)C)C2)c1F
InChIInChI=1S/C20H31F3O4SSi/c1-13-17(22)15(21)10-16(18(13)23)28(24,25)20(5)8-9-26-14(11-20)12-27-29(6,7)19(2,3)4/h10,14H,8-9,11-12H2,1-7H3
InChIKeyNMHKKCBWBYNTTK-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane

tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane (PubChem CID 175328154) has the molecular formula C20H31F3O4SSi and a molecular weight of 452.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane
PubChem CID175328154
Molecular FormulaC20H31F3O4SSi
Molecular Weight452.61 g/mol
Exact Mass452.17
IUPAC Nametert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane
SMILESCc1c(F)c(F)cc(S(=O)(=O)C2(C)CCOC(CO[Si](C)(C)C(C)(C)C)C2)c1F
InChIInChI=1S/C20H31F3O4SSi/c1-13-17(22)15(21)10-16(18(13)23)28(24,25)20(5)8-9-26-14(11-20)12-27-29(6,7)19(2,3)4/h10,14H,8-9,11-12H2,1-7H3
InChIKeyNMHKKCBWBYNTTK-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane (CID 175328154) is tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane is Cc1c(F)c(F)cc(S(=O)(=O)C2(C)CCOC(CO[Si](C)(C)C(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane?
The InChIKey is NMHKKCBWBYNTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O4SSi/c1-13-17(22)15(21)10-16(18(13)23)28(24,25)20(5)8-9-26-14(11-20)12-27-29(6,7)19(2,3)4/h10,14H,8-9,11-12H2,1-7H3.
What are the key properties of tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane?
tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane has a molecular weight of 452.61 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[4-methyl-4-(2,4,5-trifluoro-3-methylphenyl)sulfonyloxan-2-yl]methoxy]silane is sourced from PubChem (CID 175328154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).