3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate

C12H13F3NO8S2- — CID 23591329

IUPAC3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/p-1/b16-11-
InChIKeyPEGUJXGFRGQLJH-WJDWOHSUSA-M
MW420.36 g/mol
LogP1.17
Rot. Bonds9

About 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate

3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate (PubChem CID 23591329) has the molecular formula C12H13F3NO8S2- and a molecular weight of 420.36 g/mol. Its IUPAC name is 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate.

Molecular Properties

Compound Name3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate
PubChem CID23591329
Molecular FormulaC12H13F3NO8S2-
Molecular Weight420.36 g/mol
Exact Mass420.00
IUPAC Name3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/p-1/b16-11-
InChIKeyPEGUJXGFRGQLJH-WJDWOHSUSA-M
XLogP1.17
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
2,2,2-Trifluoro-1-(4-methoxyphenyl)-1-ethanone oxime
CID 10376114
3-[[4-(Trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 16664113
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135077951
(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135078550
2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanol
CID 168334480
alpha,alpha,alpha-Trifluoro-4'-methoxyacetophenone (E)-oxime
CID 13238648
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
CID 15404369
(NZ)-N-[1-(4-dodecoxyphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674525
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526
(NZ)-N-[2,2,2-trifluoro-1-(4-hexadecoxyphenyl)ethylidene]hydroxylamine
CID 18674530

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate?
The IUPAC name of 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate (CID 23591329) is 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate.
What is the SMILES notation for 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate?
The canonical SMILES for 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate is CS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate?
The InChIKey is PEGUJXGFRGQLJH-WJDWOHSUSA-M. The full InChI is InChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/p-1/b16-11-.
What are the key properties of 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate?
3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate has a molecular weight of 420.36 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate is sourced from PubChem (CID 23591329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).