(4-aminocyclohexyl) methanesulfonate

C7H15NO3S — CID 19430901

IUPAC(4-aminocyclohexyl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N)CC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h6-7H,2-5,8H2,1H3
InChIKeyCYMRKKUYMLTNPP-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.23
Rot. Bonds2

About (4-aminocyclohexyl) methanesulfonate

(4-aminocyclohexyl) methanesulfonate (PubChem CID 19430901) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (4-aminocyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-aminocyclohexyl) methanesulfonate
PubChem CID19430901
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(4-aminocyclohexyl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N)CC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h6-7H,2-5,8H2,1H3
InChIKeyCYMRKKUYMLTNPP-UHFFFAOYSA-N
XLogP0.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 (4-aminocyclohexyl) methanesulfonate?
The IUPAC name of (4-aminocyclohexyl) methanesulfonate (CID 19430901) is (4-aminocyclohexyl) methanesulfonate.
What is the SMILES notation for (4-aminocyclohexyl) methanesulfonate?
The canonical SMILES for (4-aminocyclohexyl) methanesulfonate is CS(=O)(=O)OC1CCC(N)CC1.
What is the InChIKey of (4-aminocyclohexyl) methanesulfonate?
The InChIKey is CYMRKKUYMLTNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h6-7H,2-5,8H2,1H3.
What are the key properties of (4-aminocyclohexyl) methanesulfonate?
(4-aminocyclohexyl) methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl) methanesulfonate is sourced from PubChem (CID 19430901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).