[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H18F9NO5S — CID 135069104

IUPAC[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=C/c2ccco2)nc1C(C)(C)C
InChIInChI=1S/C20H18F9NO5S/c1-16(2,3)15-14(33-4)13(10-11(30-15)7-8-12-6-5-9-34-12)35-36(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h5-10H,1-4H3/b8-7+
InChIKeyZLGOBGRPGWGDRQ-BQYQJAHWSA-N
MW555.42 g/mol
LogP6.29
Rot. Bonds8

About [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 135069104) has the molecular formula C20H18F9NO5S and a molecular weight of 555.42 g/mol. Its IUPAC name is [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID135069104
Molecular FormulaC20H18F9NO5S
Molecular Weight555.42 g/mol
Exact Mass555.08
IUPAC Name[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=C/c2ccco2)nc1C(C)(C)C
InChIInChI=1S/C20H18F9NO5S/c1-16(2,3)15-14(33-4)13(10-11(30-15)7-8-12-6-5-9-34-12)35-36(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h5-10H,1-4H3/b8-7+
InChIKeyZLGOBGRPGWGDRQ-BQYQJAHWSA-N
XLogP6.29
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 135069104) is [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=C/c2ccco2)nc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZLGOBGRPGWGDRQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18F9NO5S/c1-16(2,3)15-14(33-4)13(10-11(30-15)7-8-12-6-5-9-34-12)35-36(31,32)20(28,29)18(23,24)17(21,22)19(25,26)27/h5-10H,1-4H3/b8-7+.
What are the key properties of [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 555.42 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(E)-2-(furan-2-yl)ethenyl]-3-methoxy-4-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 135069104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).