2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane

C18H26F3NO5S2 — CID 142843146

IUPAC2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane
SMILESC/C=C\C=C/C=C/[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OC(C)(C)CC.S
InChIInChI=1S/C18H24F3NO5S.H2S/c1-5-7-8-9-10-11-14-12-15(27-28(24,25)18(19,20)21)13-22(14)16(23)26-17(3,4)6-2;/h5,7-12,14H,6,13H2,1-4H3;1H2/b7-5-,9-8-,11-10+;/t14-;/m1./s1
InChIKeyOECWANCIZLHUER-KQHVBWHCSA-N
MW457.54 g/mol
LogP4.55
Rot. Bonds7

About 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane

2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane (PubChem CID 142843146) has the molecular formula C18H26F3NO5S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane.

Molecular Properties

Compound Name2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane
PubChem CID142843146
Molecular FormulaC18H26F3NO5S2
Molecular Weight457.54 g/mol
Exact Mass457.12
IUPAC Name2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane
SMILESC/C=C\C=C/C=C/[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OC(C)(C)CC.S
InChIInChI=1S/C18H24F3NO5S.H2S/c1-5-7-8-9-10-11-14-12-15(27-28(24,25)18(19,20)21)13-22(14)16(23)26-17(3,4)6-2;/h5,7-12,14H,6,13H2,1-4H3;1H2/b7-5-,9-8-,11-10+;/t14-;/m1./s1
InChIKeyOECWANCIZLHUER-KQHVBWHCSA-N
XLogP4.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 170005964
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate
CID 142915921
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane?
The IUPAC name of 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane (CID 142843146) is 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane.
What is the SMILES notation for 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane?
The canonical SMILES for 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane is C/C=C\C=C/C=C/[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OC(C)(C)CC.S.
What is the InChIKey of 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane?
The InChIKey is OECWANCIZLHUER-KQHVBWHCSA-N. The full InChI is InChI=1S/C18H24F3NO5S.H2S/c1-5-7-8-9-10-11-14-12-15(27-28(24,25)18(19,20)21)13-22(14)16(23)26-17(3,4)6-2;/h5,7-12,14H,6,13H2,1-4H3;1H2/b7-5-,9-8-,11-10+;/t14-;/m1./s1.
What are the key properties of 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane?
2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane has a molecular weight of 457.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane is sourced from PubChem (CID 142843146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).