[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium

C12H15F4O7S+ — CID 163402826

IUPAC[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
SMILESCOCCOCCC(=O)Oc1c(F)c(F)c(S(O)(O)[OH2+])c(F)c1F
InChIInChI=1S/C12H14F4O7S/c1-21-4-5-22-3-2-6(17)23-11-7(13)9(15)12(24(18,19)20)10(16)8(11)14/h18-20H,2-5H2,1H3/p+1
InChIKeyDUECKTFGHYFRSF-UHFFFAOYSA-O
MW379.30 g/mol
LogP1.95
Rot. Bonds8

About [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium

[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium (PubChem CID 163402826) has the molecular formula C12H15F4O7S+ and a molecular weight of 379.30 g/mol. Its IUPAC name is [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
PubChem CID163402826
Molecular FormulaC12H15F4O7S+
Molecular Weight379.30 g/mol
Exact Mass379.05
IUPAC Name[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
SMILESCOCCOCCC(=O)Oc1c(F)c(F)c(S(O)(O)[OH2+])c(F)c1F
InChIInChI=1S/C12H14F4O7S/c1-21-4-5-22-3-2-6(17)23-11-7(13)9(15)12(24(18,19)20)10(16)8(11)14/h18-20H,2-5H2,1H3/p+1
InChIKeyDUECKTFGHYFRSF-UHFFFAOYSA-O
XLogP1.95
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium?
The IUPAC name of [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium (CID 163402826) is [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium?
The canonical SMILES for [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium is COCCOCCC(=O)Oc1c(F)c(F)c(S(O)(O)[OH2+])c(F)c1F.
What is the InChIKey of [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium?
The InChIKey is DUECKTFGHYFRSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14F4O7S/c1-21-4-5-22-3-2-6(17)23-11-7(13)9(15)12(24(18,19)20)10(16)8(11)14/h18-20H,2-5H2,1H3/p+1.
What are the key properties of [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium?
[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium has a molecular weight of 379.30 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 163402826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).