1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid

C12H22FNO4S — CID 139294100

IUPAC1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid
SMILESCCCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C12H22FNO4S/c1-3-9-12(13,19(16,17)18)11(15)14(2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyWJFZYXKQAGNBTP-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.13
Rot. Bonds5

About 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid

1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid (PubChem CID 139294100) has the molecular formula C12H22FNO4S and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid
PubChem CID139294100
Molecular FormulaC12H22FNO4S
Molecular Weight295.38 g/mol
Exact Mass295.13
IUPAC Name1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid
SMILESCCCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C12H22FNO4S/c1-3-9-12(13,19(16,17)18)11(15)14(2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyWJFZYXKQAGNBTP-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid (CID 139294100) is 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid is CCCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid?
The InChIKey is WJFZYXKQAGNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO4S/c1-3-9-12(13,19(16,17)18)11(15)14(2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid?
1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid has a molecular weight of 295.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxopentane-2-sulfonic acid is sourced from PubChem (CID 139294100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).