[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate

C12H25NO3S — CID 88621075

IUPAC[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate
SMILESCCN(CC)C[C@@H]1CCCC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-4-13(5-2)10-11-8-6-7-9-12(11)16-17(3,14)15/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyKKMBFCAYPFHYKB-NWDGAFQWSA-N
MW263.40 g/mol
LogP1.86
Rot. Bonds6

About [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate

[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate (PubChem CID 88621075) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate
PubChem CID88621075
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate
SMILESCCN(CC)C[C@@H]1CCCC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C12H25NO3S/c1-4-13(5-2)10-11-8-6-7-9-12(11)16-17(3,14)15/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyKKMBFCAYPFHYKB-NWDGAFQWSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate (CID 88621075) is [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate is CCN(CC)C[C@@H]1CCCC[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate?
The InChIKey is KKMBFCAYPFHYKB-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-4-13(5-2)10-11-8-6-7-9-12(11)16-17(3,14)15/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate?
[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 88621075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).