3-(cyclopenten-1-yl)propyl methanesulfonate

C9H16O3S — CID 139249240

IUPAC3-(cyclopenten-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1=CCCC1
InChIInChI=1S/C9H16O3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h5H,2-4,6-8H2,1H3
InChIKeyUFGPOLHLNUUMEN-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.85
Rot. Bonds5

About 3-(cyclopenten-1-yl)propyl methanesulfonate

3-(cyclopenten-1-yl)propyl methanesulfonate (PubChem CID 139249240) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-(cyclopenten-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(cyclopenten-1-yl)propyl methanesulfonate
PubChem CID139249240
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-(cyclopenten-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1=CCCC1
InChIInChI=1S/C9H16O3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h5H,2-4,6-8H2,1H3
InChIKeyUFGPOLHLNUUMEN-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(cyclopenten-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(cyclopenten-1-yl)propyl methanesulfonate (CID 139249240) is 3-(cyclopenten-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(cyclopenten-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(cyclopenten-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCC1=CCCC1.
What is the InChIKey of 3-(cyclopenten-1-yl)propyl methanesulfonate?
The InChIKey is UFGPOLHLNUUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-13(10,11)12-8-4-7-9-5-2-3-6-9/h5H,2-4,6-8H2,1H3.
What are the key properties of 3-(cyclopenten-1-yl)propyl methanesulfonate?
3-(cyclopenten-1-yl)propyl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopenten-1-yl)propyl methanesulfonate is sourced from PubChem (CID 139249240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).