[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite

C12H15F3NO7S2- — CID 162251579

IUPAC[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite
SMILESCCCOS(=O)[O-].CS(=O)(=O)Oc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S.C3H8O3S/c1-18(15,16)17-7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-3-6-7(4)5/h2-5,14H,1H3;2-3H2,1H3,(H,4,5)/p-1
InChIKeyKDUKSLNJACWSKB-UHFFFAOYSA-M
MW406.38 g/mol
LogP1.97
Rot. Bonds6

About [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite

[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite (PubChem CID 162251579) has the molecular formula C12H15F3NO7S2- and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite.

Molecular Properties

Compound Name[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite
PubChem CID162251579
Molecular FormulaC12H15F3NO7S2-
Molecular Weight406.38 g/mol
Exact Mass406.02
IUPAC Name[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite
SMILESCCCOS(=O)[O-].CS(=O)(=O)Oc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S.C3H8O3S/c1-18(15,16)17-7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-3-6-7(4)5/h2-5,14H,1H3;2-3H2,1H3,(H,4,5)/p-1
InChIKeyKDUKSLNJACWSKB-UHFFFAOYSA-M
XLogP1.97
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
CID 18674533
(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine
CID 21020685
3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propyl sulfate
CID 23591329
[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate
CID 23591330
2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
CID 23591346
2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
CID 23591347
[(Z)-[2,2,2-trifluoro-1-[4-(3-methoxypropoxy)phenyl]ethylidene]amino] propane-1-sulfonate
CID 57841701
1-O-(4-butan-2-ylphenyl) 3-O-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 58031032
(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate
CID 58035629
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
CID 58078995
[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate
CID 58325713

Frequently Asked Questions

What is the IUPAC name of [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite?
The IUPAC name of [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite (CID 162251579) is [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite.
What is the SMILES notation for [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite?
The canonical SMILES for [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite is CCCOS(=O)[O-].CS(=O)(=O)Oc1ccc(C(=NO)C(F)(F)F)cc1.
What is the InChIKey of [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite?
The InChIKey is KDUKSLNJACWSKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3NO4S.C3H8O3S/c1-18(15,16)17-7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-3-6-7(4)5/h2-5,14H,1H3;2-3H2,1H3,(H,4,5)/p-1.
What are the key properties of [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite?
[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite has a molecular weight of 406.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl] methanesulfonate;propyl sulfite is sourced from PubChem (CID 162251579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).