3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate

C19H39F7O6SSi2 — CID 159875483

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)CO.CC(C)(C)[Si](C)(C)OCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F5O4SSi.C9H20F2O2Si/c1-8(2,3)21(4,5)19-7-9(11,12)6-18-20(16,17)10(13,14)15;1-8(2,3)14(4,5)13-7-9(10,11)6-12/h6-7H2,1-5H3;12H,6-7H2,1-5H3
InChIKeyNSVTVQLWJVGNQS-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.15
Rot. Bonds10

About 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate

3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate (PubChem CID 159875483) has the molecular formula C19H39F7O6SSi2 and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
PubChem CID159875483
Molecular FormulaC19H39F7O6SSi2
Molecular Weight584.74 g/mol
Exact Mass584.19
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)CO.CC(C)(C)[Si](C)(C)OCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F5O4SSi.C9H20F2O2Si/c1-8(2,3)21(4,5)19-7-9(11,12)6-18-20(16,17)10(13,14)15;1-8(2,3)14(4,5)13-7-9(10,11)6-12/h6-7H2,1-5H3;12H,6-7H2,1-5H3
InChIKeyNSVTVQLWJVGNQS-UHFFFAOYSA-N
XLogP6.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
[2-(hydroxyamino)-2-methylpropyl] trifluoromethanesulfonate
CID 139379245
tert-butyl-(2,2-difluoropropoxy)-dimethylsilane
CID 123170783
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
CID 23236832
3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropan-1-ol
CID 125483258
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
(NE)-N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropylidene]hydroxylamine
CID 121006548
[2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone
CID 162167334
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
2-[tert-butyl(dimethyl)silyl]oxyethyl methanesulfonate
CID 22995048
3-[3-(2,2-difluoro-3-hydroxypropoxy)-2,2-difluoropropoxy]-2,2-difluoropropan-1-ol
CID 159983184

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate (CID 159875483) is 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OCC(F)(F)CO.CC(C)(C)[Si](C)(C)OCC(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The InChIKey is NSVTVQLWJVGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F5O4SSi.C9H20F2O2Si/c1-8(2,3)21(4,5)19-7-9(11,12)6-18-20(16,17)10(13,14)15;1-8(2,3)14(4,5)13-7-9(10,11)6-12/h6-7H2,1-5H3;12H,6-7H2,1-5H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate has a molecular weight of 584.74 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate is sourced from PubChem (CID 159875483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).