ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate

C15H22F3NO3S2 — CID 142266575

IUPACethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate
SMILESCC.CN1CCC(Sc2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO3S2.C2H6/c1-17-8-6-12(7-9-17)21-11-4-2-10(3-5-11)20-22(18,19)13(14,15)16;1-2/h2-5,12H,6-9H2,1H3;1-2H3
InChIKeyUZCMYYURTQFNMB-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.13
Rot. Bonds4

About ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate

ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate (PubChem CID 142266575) has the molecular formula C15H22F3NO3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate
PubChem CID142266575
Molecular FormulaC15H22F3NO3S2
Molecular Weight385.47 g/mol
Exact Mass385.10
IUPAC Nameethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate
SMILESCC.CN1CCC(Sc2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO3S2.C2H6/c1-17-8-6-12(7-9-17)21-11-4-2-10(3-5-11)20-22(18,19)13(14,15)16;1-2/h2-5,12H,6-9H2,1H3;1-2H3
InChIKeyUZCMYYURTQFNMB-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
CID 10800812
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25055227
CID 59768667
CID 59768667
[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 54256947
4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate?
The IUPAC name of ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate (CID 142266575) is ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate?
The canonical SMILES for ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate is CC.CN1CCC(Sc2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate?
The InChIKey is UZCMYYURTQFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S2.C2H6/c1-17-8-6-12(7-9-17)21-11-4-2-10(3-5-11)20-22(18,19)13(14,15)16;1-2/h2-5,12H,6-9H2,1H3;1-2H3.
What are the key properties of ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate?
ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate has a molecular weight of 385.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142266575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).