(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid

C8H12O5S — CID 88796081

IUPAC(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid
SMILESCS(=O)(=O)O[C@H](C(=O)O)C1C=CCC1
InChIInChI=1S/C8H12O5S/c1-14(11,12)13-7(8(9)10)6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3,(H,9,10)/t6?,7-/m0/s1
InChIKeyNLMOFWDANWCGEZ-MLWJPKLSSA-N
MW220.25 g/mol
LogP0.38
Rot. Bonds4

About (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid

(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid (PubChem CID 88796081) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid
PubChem CID88796081
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid
SMILESCS(=O)(=O)O[C@H](C(=O)O)C1C=CCC1
InChIInChI=1S/C8H12O5S/c1-14(11,12)13-7(8(9)10)6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3,(H,9,10)/t6?,7-/m0/s1
InChIKeyNLMOFWDANWCGEZ-MLWJPKLSSA-N
XLogP0.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid?
The IUPAC name of (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid (CID 88796081) is (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid.
What is the SMILES notation for (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid?
The canonical SMILES for (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid is CS(=O)(=O)O[C@H](C(=O)O)C1C=CCC1.
What is the InChIKey of (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid?
The InChIKey is NLMOFWDANWCGEZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12O5S/c1-14(11,12)13-7(8(9)10)6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3,(H,9,10)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid?
(2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid has a molecular weight of 220.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopent-2-en-1-yl-2-methylsulfonyloxyacetic acid is sourced from PubChem (CID 88796081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).