[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate

C19H19F3N2O7S2 — CID 142915921

IUPAC[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate
SMILESC=C/C(=C\C=C/C)C1C=C(OS(=O)(=O)C(F)(F)F)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19F3N2O7S2/c1-3-5-6-14(4-2)15-11-17(31-33(29,30)19(20,21)22)13-23(12-15)32(27,28)18-9-7-16(8-10-18)24(25)26/h3-11,15H,2,12-13H2,1H3/b5-3-,14-6+
InChIKeyDITZWYAGNFOMQS-RGWZVXDZSA-N
MW508.50 g/mol
LogP3.65
Rot. Bonds8

About [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate

[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate (PubChem CID 142915921) has the molecular formula C19H19F3N2O7S2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate
PubChem CID142915921
Molecular FormulaC19H19F3N2O7S2
Molecular Weight508.50 g/mol
Exact Mass508.06
IUPAC Name[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate
SMILESC=C/C(=C\C=C/C)C1C=C(OS(=O)(=O)C(F)(F)F)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19F3N2O7S2/c1-3-5-6-14(4-2)15-11-17(31-33(29,30)19(20,21)22)13-23(12-15)32(27,28)18-9-7-16(8-10-18)24(25)26/h3-11,15H,2,12-13H2,1H3/b5-3-,14-6+
InChIKeyDITZWYAGNFOMQS-RGWZVXDZSA-N
XLogP3.65
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate (CID 142915921) is [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate is C=C/C(=C\C=C/C)C1C=C(OS(=O)(=O)C(F)(F)F)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate?
The InChIKey is DITZWYAGNFOMQS-RGWZVXDZSA-N. The full InChI is InChI=1S/C19H19F3N2O7S2/c1-3-5-6-14(4-2)15-11-17(31-33(29,30)19(20,21)22)13-23(12-15)32(27,28)18-9-7-16(8-10-18)24(25)26/h3-11,15H,2,12-13H2,1H3/b5-3-,14-6+.
What are the key properties of [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate?
[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate has a molecular weight of 508.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142915921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).