butyl cyclopropanesulfonate

C7H14O3S — CID 10464888

IUPACbutyl cyclopropanesulfonate
SMILESCCCCOS(=O)(=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-2-3-6-10-11(8,9)7-4-5-7/h7H,2-6H2,1H3
InChIKeyVWGWOTXVWXTFMB-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.30
Rot. Bonds5

About butyl cyclopropanesulfonate

butyl cyclopropanesulfonate (PubChem CID 10464888) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is butyl cyclopropanesulfonate.

Molecular Properties

Compound Namebutyl cyclopropanesulfonate
PubChem CID10464888
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namebutyl cyclopropanesulfonate
SMILESCCCCOS(=O)(=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-2-3-6-10-11(8,9)7-4-5-7/h7H,2-6H2,1H3
InChIKeyVWGWOTXVWXTFMB-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.30
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 butyl cyclopropanesulfonate?
The IUPAC name of butyl cyclopropanesulfonate (CID 10464888) is butyl cyclopropanesulfonate.
What is the SMILES notation for butyl cyclopropanesulfonate?
The canonical SMILES for butyl cyclopropanesulfonate is CCCCOS(=O)(=O)C1CC1.
What is the InChIKey of butyl cyclopropanesulfonate?
The InChIKey is VWGWOTXVWXTFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-6-10-11(8,9)7-4-5-7/h7H,2-6H2,1H3.
What are the key properties of butyl cyclopropanesulfonate?
butyl cyclopropanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cyclopropanesulfonate is sourced from PubChem (CID 10464888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).