2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid

C10H12F6O6S2 — CID 87352986

IUPAC2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(CCS(=O)(=O)C(F)(F)F)C1CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c11-9(12,13)23(19,20)3-1-5-6(7(5)8(17)18)2-4-24(21,22)10(14,15)16/h5-7H,1-4H2,(H,17,18)
InChIKeyQLTDUNANLZLRLJ-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.58
Rot. Bonds7

About 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid

2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 87352986) has the molecular formula C10H12F6O6S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID87352986
Molecular FormulaC10H12F6O6S2
Molecular Weight406.32 g/mol
Exact Mass406.00
IUPAC Name2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(CCS(=O)(=O)C(F)(F)F)C1CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c11-9(12,13)23(19,20)3-1-5-6(7(5)8(17)18)2-4-24(21,22)10(14,15)16/h5-7H,1-4H2,(H,17,18)
InChIKeyQLTDUNANLZLRLJ-UHFFFAOYSA-N
XLogP1.58
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-[2,2-Bis(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352988
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
4-(Difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 164933637
2-Ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
CID 175185766
1-(3,3-Difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid
CID 175364885
2-(4,4-Difluoro-1,1-dioxothian-3-yl)acetic acid
CID 84792114
4-(Cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84808370

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid (CID 87352986) is 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid is O=C(O)C1C(CCS(=O)(=O)C(F)(F)F)C1CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is QLTDUNANLZLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O6S2/c11-9(12,13)23(19,20)3-1-5-6(7(5)8(17)18)2-4-24(21,22)10(14,15)16/h5-7H,1-4H2,(H,17,18).
What are the key properties of 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid?
2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87352986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).