1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate

C4H4F6O3S — CID 7330446

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate
SMILESCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c1-14(11,12)13-2(3(5,6)7)4(8,9)10/h2H,1H3
InChIKeyASXXTXSBHCZKGP-UHFFFAOYSA-N
MW246.13 g/mol
LogP1.46
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate (PubChem CID 7330446) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate
PubChem CID7330446
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate
SMILESCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c1-14(11,12)13-2(3(5,6)7)4(8,9)10/h2H,1H3
InChIKeyASXXTXSBHCZKGP-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
Propyl triflate
CID 10965343
1,1,1,3,3,3-Hexafluoroisopropyl Trifluoromethanesulfonate
CID 2775011
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
1,3-Difluoropropan-2-yl trifluoromethanesulfonate
CID 57115456
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
1-Fluoropropan-2-yl trifluoromethanesulfonate
CID 87625139

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate (CID 7330446) is 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate is CS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate?
The InChIKey is ASXXTXSBHCZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O3S/c1-14(11,12)13-2(3(5,6)7)4(8,9)10/h2H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate has a molecular weight of 246.13 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl methanesulfonate is sourced from PubChem (CID 7330446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).