[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

C16H17F7O5S — CID 90275648

IUPAC[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCc1c(F)c(F)c(S(=O)(=O)OC(CC2(C)OCC(C)CO2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H17F7O5S/c1-7-5-26-15(3,27-6-7)4-9(16(21,22)23)28-29(24,25)14-12(19)10(17)8(2)11(18)13(14)20/h7,9H,4-6H2,1-3H3
InChIKeySITYNCZFXFSCFD-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.98
Rot. Bonds5

About [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (PubChem CID 90275648) has the molecular formula C16H17F7O5S and a molecular weight of 454.36 g/mol. Its IUPAC name is [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
PubChem CID90275648
Molecular FormulaC16H17F7O5S
Molecular Weight454.36 g/mol
Exact Mass454.07
IUPAC Name[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCc1c(F)c(F)c(S(=O)(=O)OC(CC2(C)OCC(C)CO2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H17F7O5S/c1-7-5-26-15(3,27-6-7)4-9(16(21,22)23)28-29(24,25)14-12(19)10(17)8(2)11(18)13(14)20/h7,9H,4-6H2,1-3H3
InChIKeySITYNCZFXFSCFD-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The IUPAC name of [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (CID 90275648) is [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The canonical SMILES for [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is Cc1c(F)c(F)c(S(=O)(=O)OC(CC2(C)OCC(C)CO2)C(F)(F)F)c(F)c1F.
What is the InChIKey of [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The InChIKey is SITYNCZFXFSCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7O5S/c1-7-5-26-15(3,27-6-7)4-9(16(21,22)23)28-29(24,25)14-12(19)10(17)8(2)11(18)13(14)20/h7,9H,4-6H2,1-3H3.
What are the key properties of [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate has a molecular weight of 454.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is sourced from PubChem (CID 90275648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).