3-(oxiran-2-yl)pentyl methanesulfonate

C8H16O4S — CID 174634974

IUPAC3-(oxiran-2-yl)pentyl methanesulfonate
SMILESCCC(CCOS(C)(=O)=O)C1CO1
InChIInChI=1S/C8H16O4S/c1-3-7(8-6-11-8)4-5-12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyBOBMZGBLDKIGEL-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.78
Rot. Bonds6

About 3-(oxiran-2-yl)pentyl methanesulfonate

3-(oxiran-2-yl)pentyl methanesulfonate (PubChem CID 174634974) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(oxiran-2-yl)pentyl methanesulfonate.

Molecular Properties

Compound Name3-(oxiran-2-yl)pentyl methanesulfonate
PubChem CID174634974
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-(oxiran-2-yl)pentyl methanesulfonate
SMILESCCC(CCOS(C)(=O)=O)C1CO1
InChIInChI=1S/C8H16O4S/c1-3-7(8-6-11-8)4-5-12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyBOBMZGBLDKIGEL-UHFFFAOYSA-N
XLogP0.78
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)pentyl methanesulfonate?
The IUPAC name of 3-(oxiran-2-yl)pentyl methanesulfonate (CID 174634974) is 3-(oxiran-2-yl)pentyl methanesulfonate.
What is the SMILES notation for 3-(oxiran-2-yl)pentyl methanesulfonate?
The canonical SMILES for 3-(oxiran-2-yl)pentyl methanesulfonate is CCC(CCOS(C)(=O)=O)C1CO1.
What is the InChIKey of 3-(oxiran-2-yl)pentyl methanesulfonate?
The InChIKey is BOBMZGBLDKIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-7(8-6-11-8)4-5-12-13(2,9)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(oxiran-2-yl)pentyl methanesulfonate?
3-(oxiran-2-yl)pentyl methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)pentyl methanesulfonate is sourced from PubChem (CID 174634974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).