[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate

C15H23F5O5S — CID 163460498

IUPAC[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(C)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F5O5S/c1-10(15(18,19)20)13(21)25-12(14(2,16)17)9-24-6-3-11-4-7-26(22,23)8-5-11/h10-12H,3-9H2,1-2H3
InChIKeyKIFUQKBNUZCMSL-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.98
Rot. Bonds8

About [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate

[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 163460498) has the molecular formula C15H23F5O5S and a molecular weight of 410.40 g/mol. Its IUPAC name is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID163460498
Molecular FormulaC15H23F5O5S
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(C)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F5O5S/c1-10(15(18,19)20)13(21)25-12(14(2,16)17)9-24-6-3-11-4-7-26(22,23)8-5-11/h10-12H,3-9H2,1-2H3
InChIKeyKIFUQKBNUZCMSL-UHFFFAOYSA-N
XLogP2.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate (CID 163460498) is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(C)(F)F)C(F)(F)F.
What is the InChIKey of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is KIFUQKBNUZCMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O5S/c1-10(15(18,19)20)13(21)25-12(14(2,16)17)9-24-6-3-11-4-7-26(22,23)8-5-11/h10-12H,3-9H2,1-2H3.
What are the key properties of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate?
[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 410.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3-difluorobutan-2-yl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 163460498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).