8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane

C12H19F3O4S — CID 53253002

IUPAC8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CCC(F)(F)F)CC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O4S/c13-12(14,15)5-8-20(16,17)9-10-1-3-11(4-2-10)18-6-7-19-11/h10H,1-9H2
InChIKeyOXDZERHSEDPYNP-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.29
Rot. Bonds4

About 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane

8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 53253002) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID53253002
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CCC(F)(F)F)CC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O4S/c13-12(14,15)5-8-20(16,17)9-10-1-3-11(4-2-10)18-6-7-19-11/h10H,1-9H2
InChIKeyOXDZERHSEDPYNP-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane (CID 53253002) is 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane is O=S(=O)(CCC(F)(F)F)CC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is OXDZERHSEDPYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c13-12(14,15)5-8-20(16,17)9-10-1-3-11(4-2-10)18-6-7-19-11/h10H,1-9H2.
What are the key properties of 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane?
8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 316.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3,3-trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 53253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).