2-methylsulfonylethyl trifluoromethanesulfonate

C4H7F3O5S2 — CID 14868581

IUPAC2-methylsulfonylethyl trifluoromethanesulfonate
SMILESCS(=O)(=O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O5S2/c1-13(8,9)3-2-12-14(10,11)4(5,6)7/h2-3H2,1H3
InChIKeyKMHMNRRZSBJPOX-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.10
Rot. Bonds4

About 2-methylsulfonylethyl trifluoromethanesulfonate

2-methylsulfonylethyl trifluoromethanesulfonate (PubChem CID 14868581) has the molecular formula C4H7F3O5S2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-methylsulfonylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylsulfonylethyl trifluoromethanesulfonate
PubChem CID14868581
Molecular FormulaC4H7F3O5S2
Molecular Weight256.22 g/mol
Exact Mass255.97
IUPAC Name2-methylsulfonylethyl trifluoromethanesulfonate
SMILESCS(=O)(=O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O5S2/c1-13(8,9)3-2-12-14(10,11)4(5,6)7/h2-3H2,1H3
InChIKeyKMHMNRRZSBJPOX-UHFFFAOYSA-N
XLogP-0.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl ester ethanesulfonic acid
CID 148098
Ethanesulfonic acid, 2,2,2-trifluoro-, ethyl ester
CID 10535734
3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
2-(Trifluoromethylthio)ethyl Trifluoromethanesulfonate
CID 25242028
1,1-Difluoro-2-methylsulfonyloxyethanesulfonate
CID 57676840
2-Butylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57676867
(2,2-Difluoro-2-methoxysulfonylethyl) propane-2-sulfonate
CID 57968467
(2,2-Difluoro-2-methoxysulfonylethyl) ethylsulfanylformate
CID 57968469
Methyl 2-ethylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57968475
(2-Ethylsulfonyl-2,2-difluoroethyl) ethanesulfonate
CID 57968486
Dimethyl 2,2,2-trifluoroethane-1,1-disulfonate
CID 58773914
2-Ethylsulfonyloxy-1,1-difluoroethanesulfonic acid
CID 59266957

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl trifluoromethanesulfonate?
The IUPAC name of 2-methylsulfonylethyl trifluoromethanesulfonate (CID 14868581) is 2-methylsulfonylethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-methylsulfonylethyl trifluoromethanesulfonate?
The canonical SMILES for 2-methylsulfonylethyl trifluoromethanesulfonate is CS(=O)(=O)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonylethyl trifluoromethanesulfonate?
The InChIKey is KMHMNRRZSBJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O5S2/c1-13(8,9)3-2-12-14(10,11)4(5,6)7/h2-3H2,1H3.
What are the key properties of 2-methylsulfonylethyl trifluoromethanesulfonate?
2-methylsulfonylethyl trifluoromethanesulfonate has a molecular weight of 256.22 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl trifluoromethanesulfonate is sourced from PubChem (CID 14868581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).