9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

C15H19F3O3S — CID 91238993

IUPAC9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESO=S1(=O)CC1(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C15H19F3O3S/c16-14(5-22(14,20)21)15(17,18)10-3-6-1-8(10)12-7-2-9(13(6)12)11(19)4-7/h6-13,19H,1-5H2
InChIKeyLWZIYHUTQJAJGN-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.01
Rot. Bonds2

About 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (PubChem CID 91238993) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.

Molecular Properties

Compound Name9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
PubChem CID91238993
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESO=S1(=O)CC1(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C15H19F3O3S/c16-14(5-22(14,20)21)15(17,18)10-3-6-1-8(10)12-7-2-9(13(6)12)11(19)4-7/h6-13,19H,1-5H2
InChIKeyLWZIYHUTQJAJGN-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The IUPAC name of 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (CID 91238993) is 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.
What is the SMILES notation for 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The canonical SMILES for 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is O=S1(=O)CC1(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The InChIKey is LWZIYHUTQJAJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S/c16-14(5-22(14,20)21)15(17,18)10-3-6-1-8(10)12-7-2-9(13(6)12)11(19)4-7/h6-13,19H,1-5H2.
What are the key properties of 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol has a molecular weight of 336.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[difluoro-(2-fluoro-1,1-dioxothiiran-2-yl)methyl]tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is sourced from PubChem (CID 91238993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).