ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate

C5H5F7O2S — CID 23233248

IUPACethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate
SMILESCCOS(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O2S/c1-2-14-15(13)3(6,4(7,8)9)5(10,11)12/h2H2,1H3
InChIKeyKVRBVDWNKMRGRC-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate

ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate (PubChem CID 23233248) has the molecular formula C5H5F7O2S and a molecular weight of 262.15 g/mol. Its IUPAC name is ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate.

Molecular Properties

Compound Nameethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate
PubChem CID23233248
Molecular FormulaC5H5F7O2S
Molecular Weight262.15 g/mol
Exact Mass261.99
IUPAC Nameethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate
SMILESCCOS(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O2S/c1-2-14-15(13)3(6,4(7,8)9)5(10,11)12/h2H2,1H3
InChIKeyKVRBVDWNKMRGRC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-Trifluoroethyl perfluorobutylsulfonate
CID 2777144
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate
CID 23505222
2,2-Difluoroethyl nonafluorobutane-1-sulfonate
CID 56776505
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate
CID 86624658
Propyl triflate
CID 10965343
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
2,3,3-Trifluorobutyl trifluoromethanesulfonate
CID 165996275

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate?
The IUPAC name of ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate (CID 23233248) is ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate.
What is the SMILES notation for ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate?
The canonical SMILES for ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate is CCOS(=O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate?
The InChIKey is KVRBVDWNKMRGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O2S/c1-2-14-15(13)3(6,4(7,8)9)5(10,11)12/h2H2,1H3.
What are the key properties of ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate?
ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate has a molecular weight of 262.15 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfinate is sourced from PubChem (CID 23233248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).