[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium

C11H14F5N2O2S+ — CID 89160460

IUPAC[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc(C(=O)N(C)OC)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H14F5N2O2S/c1-17(2)9-5-8(11(19)18(3)20-4)6-10(7-9)21(12,13,14,15)16/h5-7H,1H2,2-4H3/q+1
InChIKeyUDBHPYOYOXBADI-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.95
Rot. Bonds4

About [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium

[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium (PubChem CID 89160460) has the molecular formula C11H14F5N2O2S+ and a molecular weight of 333.30 g/mol. Its IUPAC name is [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium
PubChem CID89160460
Molecular FormulaC11H14F5N2O2S+
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc(C(=O)N(C)OC)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H14F5N2O2S/c1-17(2)9-5-8(11(19)18(3)20-4)6-10(7-9)21(12,13,14,15)16/h5-7H,1H2,2-4H3/q+1
InChIKeyUDBHPYOYOXBADI-UHFFFAOYSA-N
XLogP3.95
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium?
The IUPAC name of [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium (CID 89160460) is [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium.
What is the SMILES notation for [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium?
The canonical SMILES for [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium is C=[N+](C)c1cc(C(=O)N(C)OC)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium?
The InChIKey is UDBHPYOYOXBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5N2O2S/c1-17(2)9-5-8(11(19)18(3)20-4)6-10(7-9)21(12,13,14,15)16/h5-7H,1H2,2-4H3/q+1.
What are the key properties of [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium?
[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium has a molecular weight of 333.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]-methyl-methylideneazanium is sourced from PubChem (CID 89160460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).