trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid

C8H14O4S — CID 99998180

IUPACtrans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C8H14O4S/c1-2-13(11,12)7-4-3-6(5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyJQTYLAWOTFNWII-BQBZGAKWSA-N
MW206.26 g/mol
LogP0.67
Rot. Bonds3

About trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid

trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid (PubChem CID 99998180) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid
PubChem CID99998180
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nametrans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C8H14O4S/c1-2-13(11,12)7-4-3-6(5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyJQTYLAWOTFNWII-BQBZGAKWSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548
ethylsulfonylcyclopropane
CID 12063392
(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid
CID 124555868
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid
CID 131877741
3-(ethylsulfonylamino)cyclopentane-1-carboxylic acid
CID 66032739
2-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102549962
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
2-ethylsulfonylcyclohexane-1-carboxylic acid
CID 165462105
[(1S,2S,4R)-4-ethylsulfonyl-2-methylcyclopentyl]methanol
CID 99111079
[(1S,2R,4S)-4-ethylsulfonyl-2-methylcyclopentyl]methanol
CID 99978426

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid (CID 99998180) is trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid is CCS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid?
The InChIKey is JQTYLAWOTFNWII-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-13(11,12)7-4-3-6(5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid has a molecular weight of 206.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 99998180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).