lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid

C13H12F3LiO4S — CID 173031965

IUPAClithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid
SMILESO=C(O)C1=CCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1.[H-].[Li+]
InChIInChI=1S/C13H11F3O4S.Li.H/c14-13(15,16)10-3-1-2-4-11(10)21(19,20)9-6-5-8(7-9)12(17)18;;/h1-5,9H,6-7H2,(H,17,18);;/q;+1;-1
InChIKeyARKOSORSBJHCSB-UHFFFAOYSA-N
MW328.24 g/mol
LogP-0.23
Rot. Bonds3

About lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid

lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid (PubChem CID 173031965) has the molecular formula C13H12F3LiO4S and a molecular weight of 328.24 g/mol. Its IUPAC name is lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid.

Molecular Properties

Compound Namelithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid
PubChem CID173031965
Molecular FormulaC13H12F3LiO4S
Molecular Weight328.24 g/mol
Exact Mass328.06
IUPAC Namelithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid
SMILESO=C(O)C1=CCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1.[H-].[Li+]
InChIInChI=1S/C13H11F3O4S.Li.H/c14-13(15,16)10-3-1-2-4-11(10)21(19,20)9-6-5-8(7-9)12(17)18;;/h1-5,9H,6-7H2,(H,17,18);;/q;+1;-1
InChIKeyARKOSORSBJHCSB-UHFFFAOYSA-N
XLogP-0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-ol
CID 106585400
3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
CID 106584689
2-amino-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]ethanone
CID 67479866
carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90107384
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106963
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793906
methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
CID 66918696
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104953174

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid?
The IUPAC name of lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid (CID 173031965) is lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid.
What is the SMILES notation for lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid?
The canonical SMILES for lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid is O=C(O)C1=CCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1.[H-].[Li+].
What is the InChIKey of lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid?
The InChIKey is ARKOSORSBJHCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S.Li.H/c14-13(15,16)10-3-1-2-4-11(10)21(19,20)9-6-5-8(7-9)12(17)18;;/h1-5,9H,6-7H2,(H,17,18);;/q;+1;-1.
What are the key properties of lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid?
lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid has a molecular weight of 328.24 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid is sourced from PubChem (CID 173031965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).