[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate

C16H25F3O4S2Si — CID 134926042

IUPAC[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESCc1ccc(C2COCCS2(C[Si](C)(C)C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H25F3O4S2Si/c1-13-5-7-14(8-6-13)15-11-22-9-10-24(15,12-26(2,3)4)23-25(20,21)16(17,18)19/h5-8,15H,9-12H2,1-4H3
InChIKeyMRKMTXCZXJMZQU-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.53
Rot. Bonds5

About [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate

[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (PubChem CID 134926042) has the molecular formula C16H25F3O4S2Si and a molecular weight of 430.59 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
PubChem CID134926042
Molecular FormulaC16H25F3O4S2Si
Molecular Weight430.59 g/mol
Exact Mass430.09
IUPAC Name[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESCc1ccc(C2COCCS2(C[Si](C)(C)C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H25F3O4S2Si/c1-13-5-7-14(8-6-13)15-11-22-9-10-24(15,12-26(2,3)4)23-25(20,21)16(17,18)19/h5-8,15H,9-12H2,1-4H3
InChIKeyMRKMTXCZXJMZQU-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
CID 140529934
[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate
CID 134926423
4-(4-methylphenyl)oxane-3-carboxylic acid
CID 84787423
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 102621715
(4-methylphenyl) trifluoromethanesulfonate;thiolane
CID 162622940
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
1-(4-methylphenyl)-2-(oxolan-3-yloxy)ethanone
CID 63556467
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (CID 134926042) is [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is Cc1ccc(C2COCCS2(C[Si](C)(C)C)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The InChIKey is MRKMTXCZXJMZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4S2Si/c1-13-5-7-14(8-6-13)15-11-22-9-10-24(15,12-26(2,3)4)23-25(20,21)16(17,18)19/h5-8,15H,9-12H2,1-4H3.
What are the key properties of [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate has a molecular weight of 430.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134926042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).