[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate

C9H4Cl4F3NO3S — CID 87525807

IUPAC[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(Cl)cc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl4F3NO3S/c10-6-3-1-5(2-4-6)7(8(14,15)16)17-20-21(18,19)9(11,12)13/h1-4H
InChIKeyOOBCONXJCDSRKE-UHFFFAOYSA-N
MW405.01 g/mol
LogP4.28
Rot. Bonds3

About [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate

[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate (PubChem CID 87525807) has the molecular formula C9H4Cl4F3NO3S and a molecular weight of 405.01 g/mol. Its IUPAC name is [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate.

Molecular Properties

Compound Name[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
PubChem CID87525807
Molecular FormulaC9H4Cl4F3NO3S
Molecular Weight405.01 g/mol
Exact Mass402.86
IUPAC Name[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(Cl)cc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl4F3NO3S/c10-6-3-1-5(2-4-6)7(8(14,15)16)17-20-21(18,19)9(11,12)13/h1-4H
InChIKeyOOBCONXJCDSRKE-UHFFFAOYSA-N
XLogP4.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.01
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate?
The IUPAC name of [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate (CID 87525807) is [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate.
What is the SMILES notation for [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate?
The canonical SMILES for [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate is O=S(=O)(ON=C(c1ccc(Cl)cc1)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate?
The InChIKey is OOBCONXJCDSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4F3NO3S/c10-6-3-1-5(2-4-6)7(8(14,15)16)17-20-21(18,19)9(11,12)13/h1-4H.
What are the key properties of [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate?
[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate has a molecular weight of 405.01 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate is sourced from PubChem (CID 87525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).