[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate

C18H18F3NO3S — CID 87123807

IUPAC[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-2-12-26(23,24)25-22-17(18(19,20)21)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyUOFLNAJWGDQWOL-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.30
Rot. Bonds7

About [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate

[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate (PubChem CID 87123807) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
PubChem CID87123807
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-2-12-26(23,24)25-22-17(18(19,20)21)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyUOFLNAJWGDQWOL-UHFFFAOYSA-N
XLogP4.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?
The IUPAC name of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate (CID 87123807) is [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)ON=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?
The InChIKey is UOFLNAJWGDQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-2-12-26(23,24)25-22-17(18(19,20)21)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?
[[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate has a molecular weight of 385.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 87123807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).