4-cyclopropylbutyl methanesulfonate

C8H16O3S — CID 23000170

IUPAC4-cyclopropylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1CC1
InChIInChI=1S/C8H16O3S/c1-12(9,10)11-7-3-2-4-8-5-6-8/h8H,2-7H2,1H3
InChIKeyARLQEDSXECUHQL-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.54
Rot. Bonds6

About 4-cyclopropylbutyl methanesulfonate

4-cyclopropylbutyl methanesulfonate (PubChem CID 23000170) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-cyclopropylbutyl methanesulfonate.

Molecular Properties

Compound Name4-cyclopropylbutyl methanesulfonate
PubChem CID23000170
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name4-cyclopropylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1CC1
InChIInChI=1S/C8H16O3S/c1-12(9,10)11-7-3-2-4-8-5-6-8/h8H,2-7H2,1H3
InChIKeyARLQEDSXECUHQL-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylbutyl methanesulfonate?
The IUPAC name of 4-cyclopropylbutyl methanesulfonate (CID 23000170) is 4-cyclopropylbutyl methanesulfonate.
What is the SMILES notation for 4-cyclopropylbutyl methanesulfonate?
The canonical SMILES for 4-cyclopropylbutyl methanesulfonate is CS(=O)(=O)OCCCCC1CC1.
What is the InChIKey of 4-cyclopropylbutyl methanesulfonate?
The InChIKey is ARLQEDSXECUHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-12(9,10)11-7-3-2-4-8-5-6-8/h8H,2-7H2,1H3.
What are the key properties of 4-cyclopropylbutyl methanesulfonate?
4-cyclopropylbutyl methanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylbutyl methanesulfonate is sourced from PubChem (CID 23000170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).