(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid

C9H16F3NO5S — CID 159364072

IUPAC(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)OC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3S.C2HF3O2/c1-12(9,10)11-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7)
InChIKeyLIXCVIPBJKSFDD-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.87
Rot. Bonds2

About (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid

(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 159364072) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID159364072
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)OC1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3S.C2HF3O2/c1-12(9,10)11-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7)
InChIKeyLIXCVIPBJKSFDD-UHFFFAOYSA-N
XLogP0.87
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid (CID 159364072) is (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid is CS(=O)(=O)OC1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is LIXCVIPBJKSFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S.C2HF3O2/c1-12(9,10)11-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7).
What are the key properties of (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid?
(4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 307.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl) methanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159364072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).