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

C8H3F4NaO5S — CID 89287891

IUPACsodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C8H4F4O5S.Na/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10;/h1H3,(H,14,15,16);/q;+1/p-1
InChIKeyBYCMUMQJNWUTFY-UHFFFAOYSA-M
MW310.16 g/mol
LogP-1.92
Rot. Bonds2

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

sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 89287891) has the molecular formula C8H3F4NaO5S and a molecular weight of 310.16 g/mol. Its IUPAC name is sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID89287891
Molecular FormulaC8H3F4NaO5S
Molecular Weight310.16 g/mol
Exact Mass309.95
IUPAC Namesodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+]
InChIInChI=1S/C8H4F4O5S.Na/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10;/h1H3,(H,14,15,16);/q;+1/p-1
InChIKeyBYCMUMQJNWUTFY-UHFFFAOYSA-M
XLogP-1.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 5-1.92
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 sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 89287891) is sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+].
What is the InChIKey of sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BYCMUMQJNWUTFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F4O5S.Na/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10;/h1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 310.16 g/mol, XLogP of -1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 89287891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).