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

C9H7F5O2 — CID 125488813

IUPAC(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
SMILESOC[C@@H](O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O2/c10-5-4(1-3(16)2-15)6(11)8(13)9(14)7(5)12/h3,15-16H,1-2H2/t3-/m0/s1
InChIKeyIKTGWWPPJYREEL-VKHMYHEASA-N
MW242.14 g/mol
LogP1.28
Rot. Bonds3

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

(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol (PubChem CID 125488813) has the molecular formula C9H7F5O2 and a molecular weight of 242.14 g/mol. Its IUPAC name is (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
PubChem CID125488813
Molecular FormulaC9H7F5O2
Molecular Weight242.14 g/mol
Exact Mass242.04
IUPAC Name(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
SMILESOC[C@@H](O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O2/c10-5-4(1-3(16)2-15)6(11)8(13)9(14)7(5)12/h3,15-16H,1-2H2/t3-/m0/s1
InChIKeyIKTGWWPPJYREEL-VKHMYHEASA-N
XLogP1.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 51.28
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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Related Compounds

2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 131370592
(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diol
CID 101111966
[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methanol
CID 4098835
2,3-dihydroxypropyl-λ2-stannane
CID 174786480
5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 150667538
4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile
CID 168942551
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
2-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 15113981
3-(2,3-difluorophenoxy)propane-1,2-diol
CID 79838719

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The IUPAC name of (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol (CID 125488813) is (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol is OC[C@@H](O)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
The InChIKey is IKTGWWPPJYREEL-VKHMYHEASA-N. The full InChI is InChI=1S/C9H7F5O2/c10-5-4(1-3(16)2-15)6(11)8(13)9(14)7(5)12/h3,15-16H,1-2H2/t3-/m0/s1.
What are the key properties of (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol?
(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol has a molecular weight of 242.14 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol is sourced from PubChem (CID 125488813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).