[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate

C9H14F3NO4S — CID 87254071

IUPAC[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate
SMILESNC(C1CCCCC1)S(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)7(13)6-4-2-1-3-5-6/h6-7H,1-5,13H2
InChIKeyVXOXCCJAMOSAMO-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.29
Rot. Bonds3

About [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate

[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate (PubChem CID 87254071) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate
PubChem CID87254071
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate
SMILESNC(C1CCCCC1)S(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)7(13)6-4-2-1-3-5-6/h6-7H,1-5,13H2
InChIKeyVXOXCCJAMOSAMO-UHFFFAOYSA-N
XLogP1.29
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
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 [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate (CID 87254071) is [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate is NC(C1CCCCC1)S(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate?
The InChIKey is VXOXCCJAMOSAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)8(14)17-18(15,16)7(13)6-4-2-1-3-5-6/h6-7H,1-5,13H2.
What are the key properties of [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate?
[amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate has a molecular weight of 289.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(cyclohexyl)methyl]sulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87254071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).