4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate

C14H22F3N3O6S3 — CID 157328646

IUPAC4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22N3O3S2.CHF3O3S/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13;2-1(3,4)8(5,6)7/h5-6,11-13H,2-4,7-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBFAFJRLVCXKZKU-UHFFFAOYSA-M
MW481.54 g/mol
LogP0.44
Rot. Bonds3

About 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate

4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate (PubChem CID 157328646) has the molecular formula C14H22F3N3O6S3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate
PubChem CID157328646
Molecular FormulaC14H22F3N3O6S3
Molecular Weight481.54 g/mol
Exact Mass481.06
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22N3O3S2.CHF3O3S/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13;2-1(3,4)8(5,6)7/h5-6,11-13H,2-4,7-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBFAFJRLVCXKZKU-UHFFFAOYSA-M
XLogP0.44
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazol-3-ium trifluoromethanesulfonate
CID 139194925
4-(3-Methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine
CID 157328647

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate (CID 157328646) is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate?
The InChIKey is BFAFJRLVCXKZKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N3O3S2.CHF3O3S/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13;2-1(3,4)8(5,6)7/h5-6,11-13H,2-4,7-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate?
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate has a molecular weight of 481.54 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate is sourced from PubChem (CID 157328646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).