butyl methanesulfonate

C5H12O3S — CID 15953

IUPACbutyl methanesulfonate
SMILESCCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
InChIKeyLFLBHTZRLVHUQC-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.76
Rot. Bonds4

About butyl methanesulfonate

butyl methanesulfonate (PubChem CID 15953) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is butyl methanesulfonate.

Molecular Properties

Compound Namebutyl methanesulfonate
PubChem CID15953
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Namebutyl methanesulfonate
SMILESCCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
InChIKeyLFLBHTZRLVHUQC-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.76
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 methanesulfonate?
The IUPAC name of butyl methanesulfonate (CID 15953) is butyl methanesulfonate.
What is the SMILES notation for butyl methanesulfonate?
The canonical SMILES for butyl methanesulfonate is CCCCOS(C)(=O)=O.
What is the InChIKey of butyl methanesulfonate?
The InChIKey is LFLBHTZRLVHUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3.
What are the key properties of butyl methanesulfonate?
butyl methanesulfonate has a molecular weight of 152.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl methanesulfonate is sourced from PubChem (CID 15953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).