[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate

C10H10F3NO4S — CID 58078995

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
SMILESCOc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO4S/c1-17-8-5-3-7(4-6-8)9(10(11,12)13)14-18-19(2,15)16/h3-6H,1-2H3
InChIKeyPRPZOGLXCJEWGH-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.94
Rot. Bonds4

About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate (PubChem CID 58078995) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
PubChem CID58078995
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
SMILESCOc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO4S/c1-17-8-5-3-7(4-6-8)9(10(11,12)13)14-18-19(2,15)16/h3-6H,1-2H3
InChIKeyPRPZOGLXCJEWGH-UHFFFAOYSA-N
XLogP1.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate (CID 58078995) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate is COc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate?
The InChIKey is PRPZOGLXCJEWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-17-8-5-3-7(4-6-8)9(10(11,12)13)14-18-19(2,15)16/h3-6H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate has a molecular weight of 297.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate is sourced from PubChem (CID 58078995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).