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

C14H18F3NO4S — CID 58836333

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
SMILESCCCOc1ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4S/c1-3-9-21-12-7-5-11(6-8-12)13(14(15,16)17)18-22-23(19,20)10-4-2/h5-8H,3-4,9-10H2,1-2H3/b18-13-
InChIKeyCTIHSYIPWPFBGJ-AQTBWJFISA-N
MW353.36 g/mol
LogP3.50
Rot. Bonds8

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

[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate (PubChem CID 58836333) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
PubChem CID58836333
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
SMILESCCCOc1ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4S/c1-3-9-21-12-7-5-11(6-8-12)13(14(15,16)17)18-22-23(19,20)10-4-2/h5-8H,3-4,9-10H2,1-2H3/b18-13-
InChIKeyCTIHSYIPWPFBGJ-AQTBWJFISA-N
XLogP3.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.50
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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Related Compounds

[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 76600318
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 58031146
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 88904998
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate
CID 172961828
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
CID 23591355
[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 154271020
(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
CID 58241618
[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
CID 139977476
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 76679356
N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
CID 74062449

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate (CID 58836333) is [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate is CCCOc1ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate?
The InChIKey is CTIHSYIPWPFBGJ-AQTBWJFISA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-3-9-21-12-7-5-11(6-8-12)13(14(15,16)17)18-22-23(19,20)10-4-2/h5-8H,3-4,9-10H2,1-2H3/b18-13-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate?
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate has a molecular weight of 353.36 g/mol, XLogP of 3.50, 8 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-propoxyphenyl)ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 58836333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).