[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate

C9H16O4S — CID 101108832

IUPAC[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
SMILESCCO[C@H]1CC=C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-3-12-9-6-4-5-8(9)7-13-14(2,10)11/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyKCAGBXVFLWDLLU-IUCAKERBSA-N
MW220.29 g/mol
LogP0.94
Rot. Bonds5

About [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate

[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate (PubChem CID 101108832) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
PubChem CID101108832
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
SMILESCCO[C@H]1CC=C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-3-12-9-6-4-5-8(9)7-13-14(2,10)11/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyKCAGBXVFLWDLLU-IUCAKERBSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
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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Related Compounds

[(1R,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
CID 10564224
[(1R,5S)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
CID 10731007
[(1S,5S)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
CID 101108833
[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
CID 101108835
[(1R,5S)-5-hydroxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 5324913
[(1R,5R)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 10680447
[(1R,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 10751411
[(1R,5R)-5-methylsulfonyloxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 10754508
[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 15543948
[(1R,5S)-5-methylsulfonyloxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 21586750
[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 101108831
[(1S,5R)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate
CID 101108834

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate?
The IUPAC name of [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate (CID 101108832) is [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate is CCO[C@H]1CC=C[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate?
The InChIKey is KCAGBXVFLWDLLU-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-12-9-6-4-5-8(9)7-13-14(2,10)11/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate?
[(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate has a molecular weight of 220.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-ethoxycyclopent-2-en-1-yl]methyl methanesulfonate is sourced from PubChem (CID 101108832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).