methanesulfonic acid;methyl 6-aminohexanoate

C8H19NO5S — CID 172698458

IUPACmethanesulfonic acid;methyl 6-aminohexanoate
SMILESCOC(=O)CCCCCN.CS(=O)(=O)O
InChIInChI=1S/C7H15NO2.CH4O3S/c1-10-7(9)5-3-2-4-6-8;1-5(2,3)4/h2-6,8H2,1H3;1H3,(H,2,3,4)
InChIKeyCQFRLYQLRKRMJD-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.18
Rot. Bonds5

About methanesulfonic acid;methyl 6-aminohexanoate

methanesulfonic acid;methyl 6-aminohexanoate (PubChem CID 172698458) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is methanesulfonic acid;methyl 6-aminohexanoate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 6-aminohexanoate
PubChem CID172698458
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Namemethanesulfonic acid;methyl 6-aminohexanoate
SMILESCOC(=O)CCCCCN.CS(=O)(=O)O
InChIInChI=1S/C7H15NO2.CH4O3S/c1-10-7(9)5-3-2-4-6-8;1-5(2,3)4/h2-6,8H2,1H3;1H3,(H,2,3,4)
InChIKeyCQFRLYQLRKRMJD-UHFFFAOYSA-N
XLogP0.18
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 6-aminohexanoate?
The IUPAC name of methanesulfonic acid;methyl 6-aminohexanoate (CID 172698458) is methanesulfonic acid;methyl 6-aminohexanoate.
What is the SMILES notation for methanesulfonic acid;methyl 6-aminohexanoate?
The canonical SMILES for methanesulfonic acid;methyl 6-aminohexanoate is COC(=O)CCCCCN.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 6-aminohexanoate?
The InChIKey is CQFRLYQLRKRMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.CH4O3S/c1-10-7(9)5-3-2-4-6-8;1-5(2,3)4/h2-6,8H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 6-aminohexanoate?
methanesulfonic acid;methyl 6-aminohexanoate has a molecular weight of 241.31 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 6-aminohexanoate is sourced from PubChem (CID 172698458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).