[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate

C12H25NO3S — CID 164664959

IUPAC[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate
SMILESCC1(C)CC(C)(C)CC(C)(NOS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO3S/c1-10(2)7-11(3,4)9-12(5,8-10)13-16-17(6,14)15/h13H,7-9H2,1-6H3
InChIKeyCIYQWPQOTXRKES-UHFFFAOYSA-N
MW263.40 g/mol
LogP2.46
Rot. Bonds3

About [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate

[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate (PubChem CID 164664959) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate.

Molecular Properties

Compound Name[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate
PubChem CID164664959
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate
SMILESCC1(C)CC(C)(C)CC(C)(NOS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO3S/c1-10(2)7-11(3,4)9-12(5,8-10)13-16-17(6,14)15/h13H,7-9H2,1-6H3
InChIKeyCIYQWPQOTXRKES-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate?
The IUPAC name of [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate (CID 164664959) is [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate.
What is the SMILES notation for [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate?
The canonical SMILES for [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate is CC1(C)CC(C)(C)CC(C)(NOS(C)(=O)=O)C1.
What is the InChIKey of [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate?
The InChIKey is CIYQWPQOTXRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(2)7-11(3,4)9-12(5,8-10)13-16-17(6,14)15/h13H,7-9H2,1-6H3.
What are the key properties of [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate?
[(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3,3,5,5-pentamethylcyclohexyl)amino] methanesulfonate is sourced from PubChem (CID 164664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).