4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide

C3F6O4S — CID 170948613

IUPAC4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide
SMILESO=S1(=O)OC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C3F6O4S/c4-2(5,6)1(3(7,8)9)12-14(10,11)13-1
InChIKeyKUXGEAUGTSIDBT-UHFFFAOYSA-N
MW246.08 g/mol
LogP1.10
Rot. Bonds

About 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide

4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide (PubChem CID 170948613) has the molecular formula C3F6O4S and a molecular weight of 246.08 g/mol. Its IUPAC name is 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide.

Molecular Properties

Compound Name4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide
PubChem CID170948613
Molecular FormulaC3F6O4S
Molecular Weight246.08 g/mol
Exact Mass245.94
IUPAC Name4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide
SMILESO=S1(=O)OC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C3F6O4S/c4-2(5,6)1(3(7,8)9)12-14(10,11)13-1
InChIKeyKUXGEAUGTSIDBT-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide?
The IUPAC name of 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide (CID 170948613) is 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide.
What is the SMILES notation for 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide?
The canonical SMILES for 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide is O=S1(=O)OC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide?
The InChIKey is KUXGEAUGTSIDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3F6O4S/c4-2(5,6)1(3(7,8)9)12-14(10,11)13-1.
What are the key properties of 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide?
4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide has a molecular weight of 246.08 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethyl)-1,3,2-dioxathietane 2,2-dioxide is sourced from PubChem (CID 170948613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).