1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C21H18F9NO6S2 — CID 58031032

IUPAC1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F9NO6S2/c1-3-13(2)14-9-11-16(12-10-14)36-38(32,33)20(27,28)19(25,26)21(29,30)39(34,35)37-31-17(18(22,23)24)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b31-17-
InChIKeyDHOHPPQNUBZXKE-LJUMEUDFSA-N
MW615.49 g/mol
LogP6.04
Rot. Bonds11

About 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 58031032) has the molecular formula C21H18F9NO6S2 and a molecular weight of 615.49 g/mol. Its IUPAC name is 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Name1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID58031032
Molecular FormulaC21H18F9NO6S2
Molecular Weight615.49 g/mol
Exact Mass615.04
IUPAC Name1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F9NO6S2/c1-3-13(2)14-9-11-16(12-10-14)36-38(32,33)20(27,28)19(25,26)21(29,30)39(34,35)37-31-17(18(22,23)24)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b31-17-
InChIKeyDHOHPPQNUBZXKE-LJUMEUDFSA-N
XLogP6.04
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 58031032) is 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is DHOHPPQNUBZXKE-LJUMEUDFSA-N. The full InChI is InChI=1S/C21H18F9NO6S2/c1-3-13(2)14-9-11-16(12-10-14)36-38(32,33)20(27,28)19(25,26)21(29,30)39(34,35)37-31-17(18(22,23)24)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b31-17-.
What are the key properties of 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 615.49 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 58031032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).