ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate

C14H19F3O8S2 — CID 11015617

IUPACethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc([C@H]2[C@H](O)[C@H](O)C[S+]2C)oc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19O5S.CHF3O3S/c1-4-17-13(16)8-5-10(18-7(8)2)12-11(15)9(14)6-19(12)3;2-1(3,4)8(5,6)7/h5,9,11-12,14-15H,4,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t9-,11-,12+,19?;/m1./s1
InChIKeyLMUVADPPFUFJHQ-XBRNUMNTSA-M
MW436.43 g/mol
LogP0.84
Rot. Bonds3

About ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate

ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate (PubChem CID 11015617) has the molecular formula C14H19F3O8S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate
PubChem CID11015617
Molecular FormulaC14H19F3O8S2
Molecular Weight436.43 g/mol
Exact Mass436.05
IUPAC Nameethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc([C@H]2[C@H](O)[C@H](O)C[S+]2C)oc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19O5S.CHF3O3S/c1-4-17-13(16)8-5-10(18-7(8)2)12-11(15)9(14)6-19(12)3;2-1(3,4)8(5,6)7/h5,9,11-12,14-15H,4,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t9-,11-,12+,19?;/m1./s1
InChIKeyLMUVADPPFUFJHQ-XBRNUMNTSA-M
XLogP0.84
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
CID 134856562
ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate
CID 11130938
prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
CID 129459506
dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate
CID 169240562
ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175537772
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
CID 10943835
ethyl 3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxylate
CID 154642728
methyl 5-[(2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate
CID 10944569
ethyl 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate?
The IUPAC name of ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate (CID 11015617) is ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate is CCOC(=O)c1cc([C@H]2[C@H](O)[C@H](O)C[S+]2C)oc1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate?
The InChIKey is LMUVADPPFUFJHQ-XBRNUMNTSA-M. The full InChI is InChI=1S/C13H19O5S.CHF3O3S/c1-4-17-13(16)8-5-10(18-7(8)2)12-11(15)9(14)6-19(12)3;2-1(3,4)8(5,6)7/h5,9,11-12,14-15H,4,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t9-,11-,12+,19?;/m1./s1.
What are the key properties of ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate?
ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate has a molecular weight of 436.43 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 11015617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).