2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide

C15H21F3O4S — CID 90748811

IUPAC2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide
SMILESO=S1(=O)CC1(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C15H21F3O4S/c16-14(8-23(14,19)20)15(17,18)11-6-10-5-9(11)7-12(10)22-13-3-1-2-4-21-13/h9-13H,1-8H2
InChIKeyYRVOHJKLRMRALE-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.67
Rot. Bonds4

About 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide

2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide (PubChem CID 90748811) has the molecular formula C15H21F3O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide
PubChem CID90748811
Molecular FormulaC15H21F3O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide
SMILESO=S1(=O)CC1(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C15H21F3O4S/c16-14(8-23(14,19)20)15(17,18)11-6-10-5-9(11)7-12(10)22-13-3-1-2-4-21-13/h9-13H,1-8H2
InChIKeyYRVOHJKLRMRALE-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide?
The IUPAC name of 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide (CID 90748811) is 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide.
What is the SMILES notation for 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide?
The canonical SMILES for 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide is O=S1(=O)CC1(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide?
The InChIKey is YRVOHJKLRMRALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O4S/c16-14(8-23(14,19)20)15(17,18)11-6-10-5-9(11)7-12(10)22-13-3-1-2-4-21-13/h9-13H,1-8H2.
What are the key properties of 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide?
2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide has a molecular weight of 354.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide is sourced from PubChem (CID 90748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).