4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate

C8H3F4O5S- — CID 58907713

IUPAC4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16)/p-1
InChIKeyBGHWYGAEFXVMPX-UHFFFAOYSA-M
MW287.17 g/mol
LogP1.07
Rot. Bonds2

About 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate

4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 58907713) has the molecular formula C8H3F4O5S- and a molecular weight of 287.17 g/mol. Its IUPAC name is 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID58907713
Molecular FormulaC8H3F4O5S-
Molecular Weight287.17 g/mol
Exact Mass286.96
IUPAC Name4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16)/p-1
InChIKeyBGHWYGAEFXVMPX-UHFFFAOYSA-M
XLogP1.07
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 58907713) is 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BGHWYGAEFXVMPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16)/p-1.
What are the key properties of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 287.17 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 58907713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).