1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium

C27H34F2O5S2 — CID 159140420

IUPAC1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5(2)6(10)14-4-7(8,9)15(11,12)13;;/h1-15H;5H,3-4H2,1-2H3,(H,11,12,13);2*1H4/q+1;;;/p-1
InChIKeyKIAGLFYRHYBUNV-UHFFFAOYSA-M
MW540.69 g/mol
LogP6.77
Rot. Bonds8

About 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium

1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium (PubChem CID 159140420) has the molecular formula C27H34F2O5S2 and a molecular weight of 540.69 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium
PubChem CID159140420
Molecular FormulaC27H34F2O5S2
Molecular Weight540.69 g/mol
Exact Mass540.18
IUPAC Name1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium
SMILESC.C.CCC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5(2)6(10)14-4-7(8,9)15(11,12)13;;/h1-15H;5H,3-4H2,1-2H3,(H,11,12,13);2*1H4/q+1;;;/p-1
InChIKeyKIAGLFYRHYBUNV-UHFFFAOYSA-M
XLogP6.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium (CID 159140420) is 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium is C.C.CCC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium?
The InChIKey is KIAGLFYRHYBUNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H12F2O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5(2)6(10)14-4-7(8,9)15(11,12)13;;/h1-15H;5H,3-4H2,1-2H3,(H,11,12,13);2*1H4/q+1;;;/p-1.
What are the key properties of 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium?
1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium has a molecular weight of 540.69 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylbutanoyloxy)ethanesulfonate;methane;triphenylsulfanium is sourced from PubChem (CID 159140420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).