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

C9H16F3NO5S — CID 87232984

IUPAC(4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESNC1CCC(CS(=O)(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3S.C2HF3O2/c8-7-3-1-6(2-4-7)5-12(9,10)11;3-2(4,5)1(6)7/h6-7H,1-5,8H2,(H,9,10,11);(H,6,7)
InChIKeyGBNRNAVAZIWIPR-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.02
Rot. Bonds2

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

(4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 87232984) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID87232984
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name(4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESNC1CCC(CS(=O)(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3S.C2HF3O2/c8-7-3-1-6(2-4-7)5-12(9,10)11;3-2(4,5)1(6)7/h6-7H,1-5,8H2,(H,9,10,11);(H,6,7)
InChIKeyGBNRNAVAZIWIPR-UHFFFAOYSA-N
XLogP1.02
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid (CID 87232984) is (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid is NC1CCC(CS(=O)(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GBNRNAVAZIWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S.C2HF3O2/c8-7-3-1-6(2-4-7)5-12(9,10)11;3-2(4,5)1(6)7/h6-7H,1-5,8H2,(H,9,10,11);(H,6,7).
What are the key properties of (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid?
(4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 307.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)methanesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87232984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).