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

C9H12F5N2O3S+ — CID 143842848

IUPAChydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium
SMILESCON(C)C(=O)c1cc([NH2+]O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H11F5N2O3S/c1-16(19-2)9(17)6-3-7(15-18)5-8(4-6)20(10,11,12,13)14/h3-5,15,18H,1-2H3/p+1
InChIKeyOBGWVTZZLRMXTG-UHFFFAOYSA-O
MW323.26 g/mol
LogP2.56
Rot. Bonds4

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

hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium (PubChem CID 143842848) has the molecular formula C9H12F5N2O3S+ and a molecular weight of 323.26 g/mol. Its IUPAC name is hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium.

Molecular Properties

Compound Namehydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium
PubChem CID143842848
Molecular FormulaC9H12F5N2O3S+
Molecular Weight323.26 g/mol
Exact Mass323.05
IUPAC Namehydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium
SMILESCON(C)C(=O)c1cc([NH2+]O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H11F5N2O3S/c1-16(19-2)9(17)6-3-7(15-18)5-8(4-6)20(10,11,12,13)14/h3-5,15,18H,1-2H3/p+1
InChIKeyOBGWVTZZLRMXTG-UHFFFAOYSA-O
XLogP2.56
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium?
The IUPAC name of hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium (CID 143842848) is hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium.
What is the SMILES notation for hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium?
The canonical SMILES for hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium is CON(C)C(=O)c1cc([NH2+]O)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium?
The InChIKey is OBGWVTZZLRMXTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11F5N2O3S/c1-16(19-2)9(17)6-3-7(15-18)5-8(4-6)20(10,11,12,13)14/h3-5,15,18H,1-2H3/p+1.
What are the key properties of hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium?
hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium has a molecular weight of 323.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[methoxy(methyl)carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]azanium is sourced from PubChem (CID 143842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).