1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol

C10H7F5O4S — CID 60879356

IUPAC1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C10H7F5O4S/c11-5-6(12)8(14)10(9(15)7(5)13)19-4-2-20(17,18)1-3(4)16/h3-4,16H,1-2H2
InChIKeyZVODQZKXWNDMQE-UHFFFAOYSA-N
MW318.22 g/mol
LogP0.92
Rot. Bonds2

About 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol

1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol (PubChem CID 60879356) has the molecular formula C10H7F5O4S and a molecular weight of 318.22 g/mol. Its IUPAC name is 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
PubChem CID60879356
Molecular FormulaC10H7F5O4S
Molecular Weight318.22 g/mol
Exact Mass318.00
IUPAC Name1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C10H7F5O4S/c11-5-6(12)8(14)10(9(15)7(5)13)19-4-2-20(17,18)1-3(4)16/h3-4,16H,1-2H2
InChIKeyZVODQZKXWNDMQE-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 50.92
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'}

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Related Compounds

2-(2,3,4,5,6-Pentafluorophenoxy)ethoxymethanesulfonic acid
CID 21129061
4-(2,4-Difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
4-(3,4-Difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878413
4-(3-Fluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878596
4-(4-Fluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60879914
4-(2-Fluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60880285
4-(3,5-Difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 62786539
4-(2,3-Difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 63038307
4-(2,5-Difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 63268658
2-[2-(2,3,4,5,6-Pentafluorophenoxy)ethoxy]ethanesulfonyl chloride
CID 64201081
1-But-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol
CID 110931892
1,1-Dioxo-4-[2-(trifluoromethoxy)phenoxy]thiolan-3-ol
CID 116278816

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol (CID 60879356) is 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol is O=S1(=O)CC(O)C(Oc2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol?
The InChIKey is ZVODQZKXWNDMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O4S/c11-5-6(12)8(14)10(9(15)7(5)13)19-4-2-20(17,18)1-3(4)16/h3-4,16H,1-2H2.
What are the key properties of 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol?
1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol has a molecular weight of 318.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol is sourced from PubChem (CID 60879356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).