(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate

C6HF5O4S — CID 21496730

IUPAC(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O4S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h(H,12,13,14)
InChIKeyGGRWVWTZLKVQNI-UHFFFAOYSA-N
MW264.13 g/mol
LogP1.56
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate

(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate (PubChem CID 21496730) has the molecular formula C6HF5O4S and a molecular weight of 264.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
PubChem CID21496730
Molecular FormulaC6HF5O4S
Molecular Weight264.13 g/mol
Exact Mass263.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O4S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h(H,12,13,14)
InChIKeyGGRWVWTZLKVQNI-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate (CID 21496730) is (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate is O=S(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate?
The InChIKey is GGRWVWTZLKVQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O4S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h(H,12,13,14).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate?
(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate has a molecular weight of 264.13 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) hydrogen sulfate is sourced from PubChem (CID 21496730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).