[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate

C17H9F10NO4S — CID 87091926

IUPAC[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F10NO4S/c18-14(19,15(20,21)16(22,23)24)13(28-32-33(29,30)17(25,26)27)10-6-8-12(9-7-10)31-11-4-2-1-3-5-11/h1-9H
InChIKeyHXULNCPGKYBPOP-UHFFFAOYSA-N
MW513.31 g/mol
LogP5.88
Rot. Bonds7

About [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate

[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate (PubChem CID 87091926) has the molecular formula C17H9F10NO4S and a molecular weight of 513.31 g/mol. Its IUPAC name is [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate
PubChem CID87091926
Molecular FormulaC17H9F10NO4S
Molecular Weight513.31 g/mol
Exact Mass513.01
IUPAC Name[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F10NO4S/c18-14(19,15(20,21)16(22,23)24)13(28-32-33(29,30)17(25,26)27)10-6-8-12(9-7-10)31-11-4-2-1-3-5-11/h1-9H
InChIKeyHXULNCPGKYBPOP-UHFFFAOYSA-N
XLogP5.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 55.88
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 135209695
2,2-difluoro-N-methyl-1-(4-phenoxyphenyl)propan-1-imine
CID 59157199
[[1-(9H-fluoren-1-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142715805
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
4-phenoxybenzoic acid;hydrochloride
CID 70385625
[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate
CID 134122638
2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine
CID 59319771
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-phenoxyphenyl)nonanamide
CID 4250486

Frequently Asked Questions

What is the IUPAC name of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate (CID 87091926) is [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate is O=S(=O)(ON=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate?
The InChIKey is HXULNCPGKYBPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F10NO4S/c18-14(19,15(20,21)16(22,23)24)13(28-32-33(29,30)17(25,26)27)10-6-8-12(9-7-10)31-11-4-2-1-3-5-11/h1-9H.
What are the key properties of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate?
[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate has a molecular weight of 513.31 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 87091926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).