(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol

C8H5F5O2 — CID 101111966

IUPAC(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol
SMILESOC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h2,14-15H,1H2/t2-/m1/s1
InChIKeyFKDVXCIWHIRLPK-UWTATZPHSA-N
MW228.12 g/mol
LogP1.41
Rot. Bonds2

About (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol

(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol (PubChem CID 101111966) has the molecular formula C8H5F5O2 and a molecular weight of 228.12 g/mol. Its IUPAC name is (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol
PubChem CID101111966
Molecular FormulaC8H5F5O2
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol
SMILESOC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h2,14-15H,1H2/t2-/m1/s1
InChIKeyFKDVXCIWHIRLPK-UWTATZPHSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol?
The IUPAC name of (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol (CID 101111966) is (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol.
What is the SMILES notation for (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol?
The canonical SMILES for (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol is OC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol?
The InChIKey is FKDVXCIWHIRLPK-UWTATZPHSA-N. The full InChI is InChI=1S/C8H5F5O2/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h2,14-15H,1H2/t2-/m1/s1.
What are the key properties of (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol?
(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol has a molecular weight of 228.12 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol is sourced from PubChem (CID 101111966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).