[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate

C12H14F3NO4S — CID 18674526

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-3-8-21(17,18)20-16-11(12(13,14)15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-
InChIKeySWYFYIZSHZZIIC-WJDWOHSUSA-N
MW325.31 g/mol
LogP2.72
Rot. Bonds6

About [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate (PubChem CID 18674526) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
PubChem CID18674526
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-3-8-21(17,18)20-16-11(12(13,14)15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-
InChIKeySWYFYIZSHZZIIC-WJDWOHSUSA-N
XLogP2.72
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.72
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 [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate (CID 18674526) is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The InChIKey is SWYFYIZSHZZIIC-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-8-21(17,18)20-16-11(12(13,14)15)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate?
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate has a molecular weight of 325.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 18674526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).