2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid

C9H5F5O5S — CID 129061781

IUPAC2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O5S/c10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18/h1-2H2,(H,16,17,18)
InChIKeyPQHKPQFNTUQTLQ-UHFFFAOYSA-N
MW320.19 g/mol
LogP1.43
Rot. Bonds4

About 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid

2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid (PubChem CID 129061781) has the molecular formula C9H5F5O5S and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
PubChem CID129061781
Molecular FormulaC9H5F5O5S
Molecular Weight320.19 g/mol
Exact Mass319.98
IUPAC Name2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O5S/c10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18/h1-2H2,(H,16,17,18)
InChIKeyPQHKPQFNTUQTLQ-UHFFFAOYSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
but-3-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 87443592
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
CID 172829845
CID 172829845
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
CID 163466893
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
CID 163813042

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid (CID 129061781) is 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid?
The InChIKey is PQHKPQFNTUQTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O5S/c10-4-3(5(11)7(13)8(14)6(4)12)9(15)19-1-2-20(16,17)18/h1-2H2,(H,16,17,18).
What are the key properties of 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid?
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid has a molecular weight of 320.19 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).