1,1,1-trifluoropropan-2-yl methanesulfonate

C4H7F3O3S — CID 15629015

IUPAC1,1,1-trifluoropropan-2-yl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(4(5,6)7)10-11(2,8)9/h3H,1-2H3
InChIKeyKWPIMEFDGBTQIL-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.91
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl methanesulfonate

1,1,1-trifluoropropan-2-yl methanesulfonate (PubChem CID 15629015) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl methanesulfonate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl methanesulfonate
PubChem CID15629015
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name1,1,1-trifluoropropan-2-yl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(4(5,6)7)10-11(2,8)9/h3H,1-2H3
InChIKeyKWPIMEFDGBTQIL-UHFFFAOYSA-N
XLogP0.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl Methanesulfonate
CID 556565
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
Cyclopropyl trifluoromethanesulfonate
CID 13410806
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 methanesulfonate
CID 25210501
2,2-Difluoroethyl methanesulfonate
CID 56776492
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl methanesulfonate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl methanesulfonate (CID 15629015) is 1,1,1-trifluoropropan-2-yl methanesulfonate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl methanesulfonate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl methanesulfonate is CC(OS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl methanesulfonate?
The InChIKey is KWPIMEFDGBTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-3(4(5,6)7)10-11(2,8)9/h3H,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl methanesulfonate?
1,1,1-trifluoropropan-2-yl methanesulfonate has a molecular weight of 192.16 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl methanesulfonate is sourced from PubChem (CID 15629015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).